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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-md-23522021/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-md-23522021/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -409.510009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.510009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.510009 (E_RNA) where: Base-Base interactions energy: -188.810 where: short stacking energy: -169.703 Base-Backbone interact. energy: -1.394 local terms energy: -219.305623 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -40.562 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -410.383522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.383522 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.355 local terms energy: -213.471947 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -344.708025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.708025 (E_RNA) where: Base-Base interactions energy: -144.466 where: short stacking energy: -144.466 Base-Backbone interact. energy: 1.990 local terms energy: -202.232734 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -22.414 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -347.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368564 (E_RNA) where: Base-Base interactions energy: -156.745 where: short stacking energy: -122.751 Base-Backbone interact. energy: -1.036 local terms energy: -189.588397 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -23.523 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -300.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.701870 (E_RNA) where: Base-Base interactions energy: -120.499 where: short stacking energy: -118.391 Base-Backbone interact. energy: 0.991 local terms energy: -181.193514 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -29.386 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -284.810104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.810104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.810104 (E_RNA) where: Base-Base interactions energy: -5.834 where: short stacking energy: -5.834 Base-Backbone interact. energy: -0.000 local terms energy: -278.975862 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -284.818887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.818887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818887 (E_RNA) where: Base-Base interactions energy: -5.843 where: short stacking energy: -5.843 Base-Backbone interact. energy: -0.000 local terms energy: -278.975862 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -284.911133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.911133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.911133 (E_RNA) where: Base-Base interactions energy: -5.841 where: short stacking energy: -5.841 Base-Backbone interact. energy: -0.000 local terms energy: -279.070269 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -285.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.146334 (E_RNA) where: Base-Base interactions energy: -5.839 where: short stacking energy: -5.839 Base-Backbone interact. energy: -0.000 local terms energy: -279.307700 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -31.911 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: 2 Temperature: 1.350000 Total energy: -284.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.788329 (E_RNA) where: Base-Base interactions energy: -5.836 where: short stacking energy: -5.836 Base-Backbone interact. energy: -0.000 local terms energy: -278.951998 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -434.594127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.594127 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -182.322 Base-Backbone interact. energy: -1.390 local terms energy: -209.824717 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -413.549436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.549436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.549436 (E_RNA) where: Base-Base interactions energy: -217.335 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.724 local terms energy: -195.491163 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -36.815 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -400.922901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.922901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.922901 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -142.700 Base-Backbone interact. energy: -2.928 local terms energy: -174.518789 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -28.091 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -351.591593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591593 (E_RNA) where: Base-Base interactions energy: -160.484 where: short stacking energy: -125.365 Base-Backbone interact. energy: -1.534 local terms energy: -189.574446 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -406.737141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.737141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.737141 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -131.573 Base-Backbone interact. energy: 0.070 local terms energy: -175.611982 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -338.754601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.754601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.754601 (E_RNA) where: Base-Base interactions energy: -180.864 where: short stacking energy: -127.160 Base-Backbone interact. energy: 0.101 local terms energy: -157.991103 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -14.011 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -340.317979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317979 (E_RNA) where: Base-Base interactions energy: -164.393 where: short stacking energy: -116.928 Base-Backbone interact. energy: 1.755 local terms energy: -177.680171 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -269.328325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.328325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.328325 (E_RNA) where: Base-Base interactions energy: -111.932 where: short stacking energy: -76.978 Base-Backbone interact. energy: 0.410 local terms energy: -157.805716 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -223.538831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.538831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.538831 (E_RNA) where: Base-Base interactions energy: -87.091 where: short stacking energy: -63.891 Base-Backbone interact. energy: 0.859 local terms energy: -137.306713 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -1.632 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -220.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505281 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -62.905 Base-Backbone interact. energy: 0.275 local terms energy: -137.217628 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -527.909645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.909645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909645 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -202.805 Base-Backbone interact. energy: -0.785 local terms energy: -219.007759 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -425.921097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.921097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.921097 (E_RNA) where: Base-Base interactions energy: -216.707 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.781 local terms energy: -208.433505 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -471.996586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.996586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.996586 (E_RNA) where: Base-Base interactions energy: -270.888 where: short stacking energy: -163.789 Base-Backbone interact. energy: -1.109 local terms energy: -199.999715 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -334.541267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.541267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.541267 (E_RNA) where: Base-Base interactions energy: -162.440 where: short stacking energy: -123.367 Base-Backbone interact. energy: -2.093 local terms energy: -170.008052 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -434.342638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.342638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.342638 (E_RNA) where: Base-Base interactions energy: -255.289 where: short stacking energy: -128.079 Base-Backbone interact. energy: -1.094 local terms energy: -177.959860 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -358.324909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.324909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.324909 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -94.955 Base-Backbone interact. energy: -0.961 local terms energy: -168.653943 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -14.255 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -342.911963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.911963 (E_RNA) where: Base-Base interactions energy: -185.995 where: short stacking energy: -98.141 Base-Backbone interact. energy: -1.799 local terms energy: -155.117835 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -260.977317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977317 (E_RNA) where: Base-Base interactions energy: -134.323 where: short stacking energy: -79.718 Base-Backbone interact. energy: 1.902 local terms energy: -128.555671 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -5.411 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -229.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.267488 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -67.590 Base-Backbone interact. energy: 0.036 local terms energy: -133.960517 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -213.183368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.183368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.183368 (E_RNA) where: Base-Base interactions energy: -75.251 where: short stacking energy: -63.838 Base-Backbone interact. energy: 1.307 local terms energy: -139.240069 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -0.823 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -526.030653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.030653 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -190.116 Base-Backbone interact. energy: -3.114 local terms energy: -221.567481 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -444.170825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.170825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.170825 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -147.367 Base-Backbone interact. energy: -1.394 local terms energy: -198.298056 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -27.413 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -421.013692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.013692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.013692 (E_RNA) where: Base-Base interactions energy: -216.016 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.413 local terms energy: -204.584514 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -526.794999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.794999 (E_RNA) where: Base-Base interactions energy: -329.679 where: short stacking energy: -160.368 Base-Backbone interact. energy: -1.016 local terms energy: -196.100007 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -380.094006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.094006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.094006 (E_RNA) where: Base-Base interactions energy: -211.021 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.276 local terms energy: -168.797601 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -408.217971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.217971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.217971 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -135.304 Base-Backbone interact. energy: 0.420 local terms energy: -174.205553 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -29.377 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -329.293765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.293765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.293765 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.811 local terms energy: -149.267308 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -255.229444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.229444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.229444 (E_RNA) where: Base-Base interactions energy: -93.630 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.110 local terms energy: -161.489133 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -275.469212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.469212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.469212 (E_RNA) where: Base-Base interactions energy: -132.040 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.757 local terms energy: -142.672309 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -256.247038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.247038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.247038 (E_RNA) where: Base-Base interactions energy: -116.668 where: short stacking energy: -57.022 Base-Backbone interact. energy: -0.880 local terms energy: -138.699212 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -523.344776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.344776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344776 (E_RNA) where: Base-Base interactions energy: -302.589 where: short stacking energy: -182.153 Base-Backbone interact. energy: 0.317 local terms energy: -221.073319 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -481.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.330298 (E_RNA) where: Base-Base interactions energy: -293.019 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.493 local terms energy: -187.818504 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -595.678670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.678670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678670 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.643 local terms energy: -219.464835 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -47.590 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -369.141734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.141734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141734 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -120.751 Base-Backbone interact. energy: 1.448 local terms energy: -163.856061 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -417.439154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.439154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.439154 (E_RNA) where: Base-Base interactions energy: -241.954 where: short stacking energy: -114.740 Base-Backbone interact. energy: -1.023 local terms energy: -174.461815 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -355.895500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.895500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.895500 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.928 local terms energy: -172.493341 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -382.202712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.202712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.202712 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.890 local terms energy: -159.686334 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -236.912265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.912265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.912265 (E_RNA) where: Base-Base interactions energy: -98.936 where: short stacking energy: -77.667 Base-Backbone interact. energy: -1.224 local terms energy: -136.751767 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -327.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.116727 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.852 local terms energy: -146.710808 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -274.677858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.677858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.677858 (E_RNA) where: Base-Base interactions energy: -137.076 where: short stacking energy: -73.217 Base-Backbone interact. energy: 1.281 local terms energy: -138.883001 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -574.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608972 (E_RNA) where: Base-Base interactions energy: -338.681 where: short stacking energy: -198.901 Base-Backbone interact. energy: 0.484 local terms energy: -236.411972 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -595.815385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815385 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.914 local terms energy: -205.155510 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -501.429300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.429300 (E_RNA) where: Base-Base interactions energy: -309.049 where: short stacking energy: -168.987 Base-Backbone interact. energy: -1.641 local terms energy: -190.739281 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -475.436173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.436173 (E_RNA) where: Base-Base interactions energy: -272.154 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.457 local terms energy: -202.824857 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -381.934686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.934686 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -113.190 Base-Backbone interact. energy: -1.174 local terms energy: -158.765301 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -414.801445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.801445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.801445 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -121.141 Base-Backbone interact. energy: -2.670 local terms energy: -172.638168 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -349.367100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.367100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.367100 (E_RNA) where: Base-Base interactions energy: -202.214 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.642 local terms energy: -146.511455 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -17.657 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -345.235412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.235412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.235412 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -110.914 Base-Backbone interact. energy: 0.016 local terms energy: -153.843177 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -16.322 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -233.143351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.143351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.143351 (E_RNA) where: Base-Base interactions energy: -81.440 where: short stacking energy: -77.503 Base-Backbone interact. energy: -1.046 local terms energy: -150.656518 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -285.774620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.774620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.774620 (E_RNA) where: Base-Base interactions energy: -147.322 where: short stacking energy: -74.276 Base-Backbone interact. energy: 1.348 local terms energy: -139.800862 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -641.481125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.481125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.481125 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -200.167 Base-Backbone interact. energy: 2.613 local terms energy: -231.717496 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -38.501 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -546.315461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.315461 (E_RNA) where: Base-Base interactions energy: -327.994 where: short stacking energy: -178.777 Base-Backbone interact. energy: 1.333 local terms energy: -219.653897 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -51.005 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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -495.233602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233602 (E_RNA) where: Base-Base interactions energy: -306.623 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.043 local terms energy: -188.567874 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -523.053704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.053704 (E_RNA) where: Base-Base interactions energy: -333.904 where: short stacking energy: -165.178 Base-Backbone interact. energy: -1.158 local terms energy: -187.992222 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -33.175 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -459.964975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964975 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.222 local terms energy: -180.753741 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -375.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.122812 (E_RNA) where: Base-Base interactions energy: -212.884 where: short stacking energy: -108.853 Base-Backbone interact. energy: -1.576 local terms energy: -160.663264 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -19.471 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -403.014577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.014577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.014577 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.717 local terms energy: -177.933010 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -357.736932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.736932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.736932 (E_RNA) where: Base-Base interactions energy: -215.764 where: short stacking energy: -111.638 Base-Backbone interact. energy: -1.028 local terms energy: -140.944939 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -289.157372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.157372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.157372 (E_RNA) where: Base-Base interactions energy: -143.564 where: short stacking energy: -88.759 Base-Backbone interact. energy: -1.752 local terms energy: -143.841316 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -4.544 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: 8 Temperature: 1.350000 Total energy: -229.731962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.731962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.731962 (E_RNA) where: Base-Base interactions energy: -86.079 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.116 local terms energy: -143.536872 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: 9.184 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -662.501083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.501083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.501083 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -210.242 Base-Backbone interact. energy: -0.334 local terms energy: -229.729097 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -532.425828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.425828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.425828 (E_RNA) where: Base-Base interactions energy: -348.024 where: short stacking energy: -169.041 Base-Backbone interact. energy: -1.308 local terms energy: -183.094246 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -485.264206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.264206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.264206 (E_RNA) where: Base-Base interactions energy: -284.363 where: short stacking energy: -145.262 Base-Backbone interact. energy: -1.470 local terms energy: -199.431322 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -548.009790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009790 (E_RNA) where: Base-Base interactions energy: -339.181 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.756 local terms energy: -208.072839 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -459.028678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.028678 (E_RNA) where: Base-Base interactions energy: -258.371 where: short stacking energy: -144.330 Base-Backbone interact. energy: -2.165 local terms energy: -198.492472 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -427.596985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.596985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.596985 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.320 local terms energy: -175.329695 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -19.246 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -334.368778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.368778 (E_RNA) where: Base-Base interactions energy: -156.858 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.081 local terms energy: -177.429513 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -340.029299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.029299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.029299 (E_RNA) where: Base-Base interactions energy: -189.718 where: short stacking energy: -109.819 Base-Backbone interact. energy: 0.509 local terms energy: -150.820375 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -278.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.475018 (E_RNA) where: Base-Base interactions energy: -152.405 where: short stacking energy: -89.036 Base-Backbone interact. energy: 0.198 local terms energy: -126.267833 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -196.763819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.763819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.763819 (E_RNA) where: Base-Base interactions energy: -67.197 where: short stacking energy: -60.331 Base-Backbone interact. energy: 0.424 local terms energy: -129.990656 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: 9.712 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -666.756944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.756944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.756944 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -216.894 Base-Backbone interact. energy: -0.353 local terms energy: -240.708565 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -544.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492086 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.628 local terms energy: -216.621763 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -606.299850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.299850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.299850 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -167.259 Base-Backbone interact. energy: -1.151 local terms energy: -213.220197 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -486.506484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.506484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.506484 (E_RNA) where: Base-Base interactions energy: -291.886 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.226 local terms energy: -194.394371 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -37.224 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -472.205885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205885 (E_RNA) where: Base-Base interactions energy: -280.008 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.603 local terms energy: -191.595194 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -463.009154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009154 (E_RNA) where: Base-Base interactions energy: -284.908 where: short stacking energy: -140.287 Base-Backbone interact. energy: 1.854 local terms energy: -179.955376 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -27.614 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -299.438089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.438089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.438089 (E_RNA) where: Base-Base interactions energy: -134.725 where: short stacking energy: -87.775 Base-Backbone interact. energy: -0.589 local terms energy: -164.124037 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -9.347 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -311.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.051338 (E_RNA) where: Base-Base interactions energy: -182.849 where: short stacking energy: -86.035 Base-Backbone interact. energy: 2.132 local terms energy: -130.335252 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -291.116021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.116021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.116021 (E_RNA) where: Base-Base interactions energy: -162.571 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.863 local terms energy: -127.682071 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -217.747514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.747514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.747514 (E_RNA) where: Base-Base interactions energy: -88.886 where: short stacking energy: -71.033 Base-Backbone interact. energy: -2.956 local terms energy: -125.905628 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: 4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -655.397075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.397075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.397075 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -214.522 Base-Backbone interact. energy: -1.445 local terms energy: -230.536451 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -61.452 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -643.754937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.754937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.754937 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -202.823 Base-Backbone interact. energy: -0.119 local terms energy: -205.194651 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -501.242476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242476 (E_RNA) where: Base-Base interactions energy: -299.874 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.822 local terms energy: -200.546365 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -29.097 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -512.038092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038092 (E_RNA) where: Base-Base interactions energy: -304.546 where: short stacking energy: -179.204 Base-Backbone interact. energy: 0.015 local terms energy: -207.506532 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -471.647017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.647017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.647017 (E_RNA) where: Base-Base interactions energy: -302.180 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.350 local terms energy: -169.117177 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.930 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -453.365638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.365638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.365638 (E_RNA) where: Base-Base interactions energy: -271.391 where: short stacking energy: -136.829 Base-Backbone interact. energy: 0.296 local terms energy: -182.270388 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -428.095513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.095513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.095513 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -122.283 Base-Backbone interact. energy: -1.944 local terms energy: -174.454534 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -338.666591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.666591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.666591 (E_RNA) where: Base-Base interactions energy: -188.531 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.374 local terms energy: -149.761905 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -14.355 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -311.192365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.192365 (E_RNA) where: Base-Base interactions energy: -170.474 where: short stacking energy: -91.797 Base-Backbone interact. energy: 2.330 local terms energy: -143.048007 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -3.814 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -227.336345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.336345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.336345 (E_RNA) where: Base-Base interactions energy: -89.711 where: short stacking energy: -75.966 Base-Backbone interact. energy: 3.246 local terms energy: -140.871315 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: 3.015 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: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -674.292909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.292909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.292909 (E_RNA) where: Base-Base interactions energy: -449.442 where: short stacking energy: -189.501 Base-Backbone interact. energy: -0.737 local terms energy: -224.114015 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -40.873 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -618.445737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.445737 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -178.284 Base-Backbone interact. energy: -0.600 local terms energy: -221.838394 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -42.002 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -492.428758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428758 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.497 local terms energy: -190.736259 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -472.152838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.152838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.152838 (E_RNA) where: Base-Base interactions energy: -269.222 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.733 local terms energy: -202.197653 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -477.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.974905 (E_RNA) where: Base-Base interactions energy: -284.980 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.206 local terms energy: -192.789588 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -480.389645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.389645 (E_RNA) where: Base-Base interactions energy: -302.097 where: short stacking energy: -154.874 Base-Backbone interact. energy: -1.386 local terms energy: -176.907328 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -31.011 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -400.228070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.228070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.228070 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -135.590 Base-Backbone interact. energy: 0.680 local terms energy: -157.907533 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -325.999207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.999207 (E_RNA) where: Base-Base interactions energy: -169.338 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.651 local terms energy: -156.009548 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -232.937810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.937810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.937810 (E_RNA) where: Base-Base interactions energy: -86.088 where: short stacking energy: -54.263 Base-Backbone interact. energy: 1.513 local terms energy: -148.363131 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: 2.759 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -301.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.118653 (E_RNA) where: Base-Base interactions energy: -154.513 where: short stacking energy: -86.334 Base-Backbone interact. energy: 0.080 local terms energy: -146.685818 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: 3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -677.980312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.980312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.980312 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -209.908 Base-Backbone interact. energy: -0.914 local terms energy: -238.876379 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -629.012939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.012939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.012939 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -188.505 Base-Backbone interact. energy: -0.778 local terms energy: -225.812078 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -593.362119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.362119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362119 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -181.325 Base-Backbone interact. energy: 0.126 local terms energy: -207.098919 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -478.324036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.324036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.324036 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -149.822 Base-Backbone interact. energy: -1.910 local terms energy: -210.211043 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -473.230618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.230618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.230618 (E_RNA) where: Base-Base interactions energy: -288.566 where: short stacking energy: -156.749 Base-Backbone interact. energy: 3.435 local terms energy: -188.099203 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -475.122507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.122507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.122507 (E_RNA) where: Base-Base interactions energy: -289.509 where: short stacking energy: -134.109 Base-Backbone interact. energy: -1.818 local terms energy: -183.794729 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -37.412 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -403.994599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.994599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.994599 (E_RNA) where: Base-Base interactions energy: -229.015 where: short stacking energy: -136.537 Base-Backbone interact. energy: 0.144 local terms energy: -175.123013 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -309.577990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.577990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577990 (E_RNA) where: Base-Base interactions energy: -156.258 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.115 local terms energy: -153.205131 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -226.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.192310 (E_RNA) where: Base-Base interactions energy: -83.736 where: short stacking energy: -67.975 Base-Backbone interact. energy: -0.841 local terms energy: -141.615379 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: 1.997 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -277.474005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.474005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474005 (E_RNA) where: Base-Base interactions energy: -158.681 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.041 local terms energy: -118.751814 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -1.071 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -724.431967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.431967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.431967 (E_RNA) where: Base-Base interactions energy: -471.736 where: short stacking energy: -232.295 Base-Backbone interact. energy: -0.382 local terms energy: -252.313451 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -641.827830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.827830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.827830 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -197.981 Base-Backbone interact. energy: -0.473 local terms energy: -232.196817 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -50.908 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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -576.502746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502746 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -149.627 Base-Backbone interact. energy: -1.539 local terms energy: -218.372705 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -481.870033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.870033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.870033 (E_RNA) where: Base-Base interactions energy: -280.927 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.918 local terms energy: -200.025956 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -35.459 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -539.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097240 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -180.830 Base-Backbone interact. energy: 0.263 local terms energy: -204.580858 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -472.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372364 (E_RNA) where: Base-Base interactions energy: -288.676 where: short stacking energy: -143.188 Base-Backbone interact. energy: -1.754 local terms energy: -181.942432 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -419.915178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.915178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.915178 (E_RNA) where: Base-Base interactions energy: -256.229 where: short stacking energy: -117.903 Base-Backbone interact. energy: 0.275 local terms energy: -163.960757 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -298.442034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.442034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.442034 (E_RNA) where: Base-Base interactions energy: -160.651 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.184 local terms energy: -137.606435 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -7.885 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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -337.698768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.698768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.698768 (E_RNA) where: Base-Base interactions energy: -193.333 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.267 local terms energy: -144.098299 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -214.719834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.719834 (E_RNA) where: Base-Base interactions energy: -81.259 where: short stacking energy: -66.568 Base-Backbone interact. energy: 1.590 local terms energy: -135.051408 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -721.411283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.411283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.411283 (E_RNA) where: Base-Base interactions energy: -481.797 where: short stacking energy: -241.059 Base-Backbone interact. energy: 0.530 local terms energy: -240.144613 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -64.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -657.078801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.078801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.078801 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -201.262 Base-Backbone interact. energy: -1.130 local terms energy: -229.602594 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -48.317 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -591.005729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005729 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -185.084 Base-Backbone interact. energy: -0.099 local terms energy: -219.411722 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -47.777 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -535.264163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.264163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.264163 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -156.752 Base-Backbone interact. energy: -1.911 local terms energy: -209.191756 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -466.156136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.156136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.156136 (E_RNA) where: Base-Base interactions energy: -269.141 where: short stacking energy: -149.436 Base-Backbone interact. energy: -1.404 local terms energy: -195.611498 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -437.541874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.541874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.541874 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.739 local terms energy: -197.729832 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -408.735021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.735021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.735021 (E_RNA) where: Base-Base interactions energy: -248.716 where: short stacking energy: -112.764 Base-Backbone interact. energy: 3.147 local terms energy: -163.165487 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -330.589460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.589460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.589460 (E_RNA) where: Base-Base interactions energy: -181.725 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.381 local terms energy: -148.483714 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -231.870761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.870761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.870761 (E_RNA) where: Base-Base interactions energy: -92.965 where: short stacking energy: -59.438 Base-Backbone interact. energy: -0.967 local terms energy: -137.939202 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -218.988777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.988777 (E_RNA) where: Base-Base interactions energy: -77.582 where: short stacking energy: -59.085 Base-Backbone interact. energy: -1.353 local terms energy: -140.053189 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -700.629752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.629752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.629752 (E_RNA) where: Base-Base interactions energy: -457.808 where: short stacking energy: -212.918 Base-Backbone interact. energy: -0.925 local terms energy: -241.896765 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -658.750066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.750066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.750066 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -211.593 Base-Backbone interact. energy: -1.272 local terms energy: -216.676768 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -55.661 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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -609.680977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.680977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.680977 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -189.804 Base-Backbone interact. energy: 0.190 local terms energy: -223.445399 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -564.201618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201618 (E_RNA) where: Base-Base interactions energy: -361.276 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.161 local terms energy: -202.764395 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -505.702888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.702888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.702888 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.941 local terms energy: -193.382941 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -469.258151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.258151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258151 (E_RNA) where: Base-Base interactions energy: -295.897 where: short stacking energy: -157.513 Base-Backbone interact. energy: 0.060 local terms energy: -173.420602 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -421.816947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.816947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.816947 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.083 local terms energy: -159.795141 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -341.533433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.533433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.533433 (E_RNA) where: Base-Base interactions energy: -186.428 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.765 local terms energy: -154.340547 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -228.998605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.998605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.998605 (E_RNA) where: Base-Base interactions energy: -78.939 where: short stacking energy: -66.540 Base-Backbone interact. energy: -0.621 local terms energy: -149.438366 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -199.252987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.252987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.252987 (E_RNA) where: Base-Base interactions energy: -74.234 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.087 local terms energy: -124.932512 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: 10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -723.099459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.099459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.099459 (E_RNA) where: Base-Base interactions energy: -485.296 where: short stacking energy: -220.739 Base-Backbone interact. energy: -3.208 local terms energy: -234.594768 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -695.390860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.390860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.390860 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -204.644 Base-Backbone interact. energy: 1.102 local terms energy: -246.038693 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -609.666131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.666131 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -190.713 Base-Backbone interact. energy: -1.420 local terms energy: -206.979696 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -42.717 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -526.775893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775893 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -172.405 Base-Backbone interact. energy: -1.256 local terms energy: -190.755339 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -492.097152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.097152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097152 (E_RNA) where: Base-Base interactions energy: -293.809 where: short stacking energy: -164.392 Base-Backbone interact. energy: -1.112 local terms energy: -197.175988 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -446.875108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.875108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.875108 (E_RNA) where: Base-Base interactions energy: -271.133 where: short stacking energy: -145.870 Base-Backbone interact. energy: -1.422 local terms energy: -174.320162 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -435.318496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.318496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.318496 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -125.840 Base-Backbone interact. energy: -1.722 local terms energy: -167.665088 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -349.783887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.783887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.783887 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.511 local terms energy: -161.446691 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -238.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.602206 (E_RNA) where: Base-Base interactions energy: -112.963 where: short stacking energy: -69.675 Base-Backbone interact. energy: -0.212 local terms energy: -125.426949 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -232.026801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026801 (E_RNA) where: Base-Base interactions energy: -114.075 where: short stacking energy: -78.777 Base-Backbone interact. energy: 1.725 local terms energy: -119.676204 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -711.051337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.051337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.051337 (E_RNA) where: Base-Base interactions energy: -477.167 where: short stacking energy: -228.720 Base-Backbone interact. energy: -0.441 local terms energy: -233.443914 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -60.829 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -694.106220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.106220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.106220 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -212.219 Base-Backbone interact. energy: -1.565 local terms energy: -247.796954 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -56.819 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: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -532.364412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.364412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364412 (E_RNA) where: Base-Base interactions energy: -324.457 where: short stacking energy: -167.014 Base-Backbone interact. energy: -1.116 local terms energy: -206.791886 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -595.667105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667105 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -181.556 Base-Backbone interact. energy: -0.772 local terms energy: -195.758295 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -35.764 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -506.537225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.537225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537225 (E_RNA) where: Base-Base interactions energy: -317.253 where: short stacking energy: -164.580 Base-Backbone interact. energy: -1.596 local terms energy: -187.688776 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -415.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.072473 (E_RNA) where: Base-Base interactions energy: -244.058 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.909 local terms energy: -170.106012 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -16.463 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: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -521.017926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.017926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.017926 (E_RNA) where: Base-Base interactions energy: -334.980 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.344 local terms energy: -185.693516 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -34.780 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -353.487342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.487342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.487342 (E_RNA) where: Base-Base interactions energy: -186.683 where: short stacking energy: -112.501 Base-Backbone interact. energy: -1.404 local terms energy: -165.401023 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -238.092818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.092818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.092818 (E_RNA) where: Base-Base interactions energy: -110.331 where: short stacking energy: -64.619 Base-Backbone interact. energy: 0.418 local terms energy: -128.179575 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -189.437471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.437471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.437471 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -52.180 Base-Backbone interact. energy: 1.306 local terms energy: -115.365976 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: 10.916 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: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -713.470631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.470631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.470631 (E_RNA) where: Base-Base interactions energy: -463.255 where: short stacking energy: -223.991 Base-Backbone interact. energy: -0.772 local terms energy: -249.443847 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -664.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.568112 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -199.641 Base-Backbone interact. energy: 0.610 local terms energy: -233.790259 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -50.114 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -561.182920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.182920 (E_RNA) where: Base-Base interactions energy: -348.191 where: short stacking energy: -201.915 Base-Backbone interact. energy: -0.368 local terms energy: -212.623087 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -43.778 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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -603.424311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.424311 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -180.652 Base-Backbone interact. energy: -1.807 local terms energy: -194.852165 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -38.665 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -511.896975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.896975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.896975 (E_RNA) where: Base-Base interactions energy: -327.062 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.790 local terms energy: -184.044695 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -517.601506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601506 (E_RNA) where: Base-Base interactions energy: -330.750 where: short stacking energy: -149.829 Base-Backbone interact. energy: 0.829 local terms energy: -187.680749 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -396.901849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.901849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.901849 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -104.278 Base-Backbone interact. energy: 0.890 local terms energy: -156.508488 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -14.703 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -341.348937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.348937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.348937 (E_RNA) where: Base-Base interactions energy: -181.384 where: short stacking energy: -93.374 Base-Backbone interact. energy: 0.495 local terms energy: -160.459739 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -12.790 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -259.191500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.191500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.191500 (E_RNA) where: Base-Base interactions energy: -138.692 where: short stacking energy: -87.896 Base-Backbone interact. energy: -1.085 local terms energy: -119.415051 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -201.446581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.446581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.446581 (E_RNA) where: Base-Base interactions energy: -68.552 where: short stacking energy: -48.957 Base-Backbone interact. energy: -2.000 local terms energy: -130.894558 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: 6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -687.470799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.470799 (E_RNA) where: Base-Base interactions energy: -449.141 where: short stacking energy: -232.371 Base-Backbone interact. energy: -0.529 local terms energy: -237.800255 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -58.511 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -673.908975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.908975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.908975 (E_RNA) where: Base-Base interactions energy: -442.721 where: short stacking energy: -208.193 Base-Backbone interact. energy: -0.166 local terms energy: -231.022649 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -53.552 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -660.780590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.780590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.780590 (E_RNA) where: Base-Base interactions energy: -450.796 where: short stacking energy: -213.091 Base-Backbone interact. energy: 1.230 local terms energy: -211.215212 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -47.501 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -511.423882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.423882 (E_RNA) where: Base-Base interactions energy: -313.575 where: short stacking energy: -166.752 Base-Backbone interact. energy: -2.271 local terms energy: -195.577899 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -505.641624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.641624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.641624 (E_RNA) where: Base-Base interactions energy: -319.034 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.244 local terms energy: -186.363694 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -36.513 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: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -492.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.957600 (E_RNA) where: Base-Base interactions energy: -296.180 where: short stacking energy: -141.267 Base-Backbone interact. energy: -1.282 local terms energy: -195.495698 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -397.011704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011704 (E_RNA) where: Base-Base interactions energy: -227.939 where: short stacking energy: -116.452 Base-Backbone interact. energy: 1.003 local terms energy: -170.075658 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -27.826 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -336.857533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.857533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.857533 (E_RNA) where: Base-Base interactions energy: -180.445 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.268 local terms energy: -156.145170 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -18.583 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: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -229.160589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.160589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.160589 (E_RNA) where: Base-Base interactions energy: -102.887 where: short stacking energy: -53.196 Base-Backbone interact. energy: -0.262 local terms energy: -126.011335 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: 9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -206.838280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.838280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.838280 (E_RNA) where: Base-Base interactions energy: -77.702 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.166 local terms energy: -128.970634 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -704.434493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.434493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.434493 (E_RNA) where: Base-Base interactions energy: -468.533 where: short stacking energy: -225.790 Base-Backbone interact. energy: -0.658 local terms energy: -235.243848 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -679.503459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.503459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.503459 (E_RNA) where: Base-Base interactions energy: -454.006 where: short stacking energy: -197.372 Base-Backbone interact. energy: -0.283 local terms energy: -225.215278 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -670.608054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.608054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.608054 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -199.417 Base-Backbone interact. energy: -1.133 local terms energy: -230.571213 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -35.557 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -509.470730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.470730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.470730 (E_RNA) where: Base-Base interactions energy: -318.474 where: short stacking energy: -177.176 Base-Backbone interact. energy: 1.269 local terms energy: -192.266220 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -514.533648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.533648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.533648 (E_RNA) where: Base-Base interactions energy: -322.220 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.960 local terms energy: -191.352925 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -388.111606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.111606 (E_RNA) where: Base-Base interactions energy: -227.564 where: short stacking energy: -115.023 Base-Backbone interact. energy: -1.668 local terms energy: -158.879157 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -451.968507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.968507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.968507 (E_RNA) where: Base-Base interactions energy: -283.545 where: short stacking energy: -152.322 Base-Backbone interact. energy: -1.059 local terms energy: -167.364325 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -344.120298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.120298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.120298 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -121.693 Base-Backbone interact. energy: 0.631 local terms energy: -147.278572 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -215.648282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.648282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.648282 (E_RNA) where: Base-Base interactions energy: -85.065 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.205 local terms energy: -130.378699 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -215.459090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.459090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.459090 (E_RNA) where: Base-Base interactions energy: -90.439 where: short stacking energy: -72.233 Base-Backbone interact. energy: 2.476 local terms energy: -127.496251 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -715.471474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.471474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.471474 (E_RNA) where: Base-Base interactions energy: -481.101 where: short stacking energy: -206.662 Base-Backbone interact. energy: -0.119 local terms energy: -234.251169 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -52.068 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: 22 Temperature: 0.950000 Total energy: -677.478098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.478098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.478098 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -212.466 Base-Backbone interact. energy: -0.788 local terms energy: -234.742293 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -652.181327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.181327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.181327 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -202.933 Base-Backbone interact. energy: -0.771 local terms energy: -220.522357 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -58.352 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -580.807510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807510 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -190.794 Base-Backbone interact. energy: -0.863 local terms energy: -203.557541 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.989 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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -512.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.170294 (E_RNA) where: Base-Base interactions energy: -317.495 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.669 local terms energy: -194.005940 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -413.704968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.704968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.704968 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -127.818 Base-Backbone interact. energy: -1.228 local terms energy: -164.703485 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -406.407661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.407661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.407661 (E_RNA) where: Base-Base interactions energy: -231.113 where: short stacking energy: -125.069 Base-Backbone interact. energy: -0.342 local terms energy: -174.952812 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -344.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544445 (E_RNA) where: Base-Base interactions energy: -195.494 where: short stacking energy: -115.871 Base-Backbone interact. energy: 3.465 local terms energy: -152.515668 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -232.024555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.024555 (E_RNA) where: Base-Base interactions energy: -95.826 where: short stacking energy: -63.072 Base-Backbone interact. energy: 1.177 local terms energy: -137.374713 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -209.824264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.824264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.824264 (E_RNA) where: Base-Base interactions energy: -82.546 where: short stacking energy: -65.992 Base-Backbone interact. energy: 1.284 local terms energy: -128.562761 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: 6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -705.508000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.508000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.508000 (E_RNA) where: Base-Base interactions energy: -473.431 where: short stacking energy: -206.251 Base-Backbone interact. energy: -0.027 local terms energy: -232.050052 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -55.543 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -658.165954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.165954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.165954 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -207.349 Base-Backbone interact. energy: -1.266 local terms energy: -233.233059 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -629.960938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.960938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.960938 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -194.491 Base-Backbone interact. energy: -0.942 local terms energy: -193.769259 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -599.745242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.745242 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.399 local terms energy: -197.352949 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.936319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.936319 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -151.896 Base-Backbone interact. energy: 2.476 local terms energy: -187.036926 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -30.452 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -420.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.856123 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.426 local terms energy: -160.046229 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -26.371 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -370.635028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.635028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.635028 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -117.747 Base-Backbone interact. energy: -0.386 local terms energy: -165.853419 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -15.337 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -317.192352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192352 (E_RNA) where: Base-Base interactions energy: -173.074 where: short stacking energy: -90.616 Base-Backbone interact. energy: -1.639 local terms energy: -142.479827 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -4.727 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -235.946640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.946640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946640 (E_RNA) where: Base-Base interactions energy: -105.122 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.296 local terms energy: -130.529383 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -199.115418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.115418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.115418 (E_RNA) where: Base-Base interactions energy: -78.769 where: short stacking energy: -68.105 Base-Backbone interact. energy: 0.133 local terms energy: -120.479030 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: 1.955 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -703.110423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.110423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.110423 (E_RNA) where: Base-Base interactions energy: -468.084 where: short stacking energy: -218.816 Base-Backbone interact. energy: -0.889 local terms energy: -234.136550 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -36.289 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -661.124117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.124117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.124117 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -202.444 Base-Backbone interact. energy: -0.479 local terms energy: -222.572369 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -643.748484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.748484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.748484 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -195.766 Base-Backbone interact. energy: -0.986 local terms energy: -203.947197 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -37.120 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -637.304301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.304301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.304301 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -210.795 Base-Backbone interact. energy: 2.425 local terms energy: -205.819833 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -49.036 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -547.977788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.977788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977788 (E_RNA) where: Base-Base interactions energy: -350.507 where: short stacking energy: -155.366 Base-Backbone interact. energy: -1.350 local terms energy: -196.120471 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -455.766118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.766118 (E_RNA) where: Base-Base interactions energy: -275.514 where: short stacking energy: -147.778 Base-Backbone interact. energy: -1.026 local terms energy: -179.225746 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -384.897035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.897035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.897035 (E_RNA) where: Base-Base interactions energy: -236.187 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.115 local terms energy: -148.595093 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -331.680410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.680410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.680410 (E_RNA) where: Base-Base interactions energy: -175.242 where: short stacking energy: -103.526 Base-Backbone interact. energy: 0.045 local terms energy: -156.484111 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -264.398437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.398437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.398437 (E_RNA) where: Base-Base interactions energy: -127.001 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.638 local terms energy: -136.759984 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -21.366 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: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -211.005565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.005565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.005565 (E_RNA) where: Base-Base interactions energy: -73.290 where: short stacking energy: -66.169 Base-Backbone interact. energy: 0.835 local terms energy: -138.550109 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -708.425477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.425477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.425477 (E_RNA) where: Base-Base interactions energy: -467.882 where: short stacking energy: -205.415 Base-Backbone interact. energy: -0.948 local terms energy: -239.595591 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -688.739346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.739346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.739346 (E_RNA) where: Base-Base interactions energy: -463.041 where: short stacking energy: -210.367 Base-Backbone interact. energy: -0.790 local terms energy: -224.908820 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -52.674 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -633.713187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.713187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.713187 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -191.591 Base-Backbone interact. energy: -0.970 local terms energy: -209.442052 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -646.282403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.282403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.282403 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -198.637 Base-Backbone interact. energy: 2.311 local terms energy: -230.011924 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -532.082577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.082577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.082577 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -153.283 Base-Backbone interact. energy: -1.621 local terms energy: -178.292562 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -440.524441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.524441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.524441 (E_RNA) where: Base-Base interactions energy: -253.004 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.529 local terms energy: -186.991391 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -397.461688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.461688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.461688 (E_RNA) where: Base-Base interactions energy: -223.496 where: short stacking energy: -98.927 Base-Backbone interact. energy: -1.192 local terms energy: -172.773911 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -360.446898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.446898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.446898 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.672 local terms energy: -155.222829 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -232.580982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.580982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.580982 (E_RNA) where: Base-Base interactions energy: -106.037 where: short stacking energy: -57.823 Base-Backbone interact. energy: 1.465 local terms energy: -128.008973 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -210.838002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.838002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.838002 (E_RNA) where: Base-Base interactions energy: -69.638 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.747 local terms energy: -140.453234 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: 2.272 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -701.044222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.044222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.044222 (E_RNA) where: Base-Base interactions energy: -463.126 where: short stacking energy: -217.061 Base-Backbone interact. energy: -1.327 local terms energy: -236.590807 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -59.534 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -689.757539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.757539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.757539 (E_RNA) where: Base-Base interactions energy: -459.061 where: short stacking energy: -209.684 Base-Backbone interact. energy: -1.137 local terms energy: -229.559215 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -637.167194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.167194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.167194 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.652 local terms energy: -223.208623 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -636.437865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.437865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.437865 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -174.387 Base-Backbone interact. energy: -1.227 local terms energy: -218.272302 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.280 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: 26 Temperature: 1.100000 Total energy: -556.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520689 (E_RNA) where: Base-Base interactions energy: -353.578 where: short stacking energy: -160.257 Base-Backbone interact. energy: -1.127 local terms energy: -201.814862 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -447.541145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.541145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.541145 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -139.402 Base-Backbone interact. energy: 2.018 local terms energy: -212.583559 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -33.920 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -458.613406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.613406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.613406 (E_RNA) where: Base-Base interactions energy: -274.852 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.740 local terms energy: -183.021578 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -336.226448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.226448 (E_RNA) where: Base-Base interactions energy: -177.359 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.111 local terms energy: -158.756330 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -217.692252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.692252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.692252 (E_RNA) where: Base-Base interactions energy: -79.200 where: short stacking energy: -62.214 Base-Backbone interact. energy: -1.189 local terms energy: -137.302932 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -225.748740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.748740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.748740 (E_RNA) where: Base-Base interactions energy: -96.783 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.607 local terms energy: -128.359046 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -707.073138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.073138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.073138 (E_RNA) where: Base-Base interactions energy: -470.721 where: short stacking energy: -229.753 Base-Backbone interact. energy: 0.729 local terms energy: -237.081091 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -670.869544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.869544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.869544 (E_RNA) where: Base-Base interactions energy: -458.412 where: short stacking energy: -212.835 Base-Backbone interact. energy: -0.977 local terms energy: -211.480782 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -659.218905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.218905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.218905 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -190.093 Base-Backbone interact. energy: 0.337 local terms energy: -228.035040 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -616.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.744784 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -188.442 Base-Backbone interact. energy: -1.326 local terms energy: -208.758554 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -538.279777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.279777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.279777 (E_RNA) where: Base-Base interactions energy: -347.579 where: short stacking energy: -142.211 Base-Backbone interact. energy: -1.627 local terms energy: -189.073049 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -473.516945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.516945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.516945 (E_RNA) where: Base-Base interactions energy: -291.108 where: short stacking energy: -147.882 Base-Backbone interact. energy: 4.072 local terms energy: -186.481066 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -491.935873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.935873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935873 (E_RNA) where: Base-Base interactions energy: -298.644 where: short stacking energy: -157.102 Base-Backbone interact. energy: 0.485 local terms energy: -193.775946 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -341.518750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.518750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.518750 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -101.793 Base-Backbone interact. energy: -1.017 local terms energy: -159.334380 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -234.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.925837 (E_RNA) where: Base-Base interactions energy: -79.414 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.903 local terms energy: -154.609379 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -6.807 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -240.126044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.126044 (E_RNA) where: Base-Base interactions energy: -101.939 where: short stacking energy: -61.681 Base-Backbone interact. energy: -1.491 local terms energy: -136.695708 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: 5.108 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -716.448559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.448559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.448559 (E_RNA) where: Base-Base interactions energy: -495.039 where: short stacking energy: -216.390 Base-Backbone interact. energy: -1.235 local terms energy: -220.174083 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -688.452066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.452066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.452066 (E_RNA) where: Base-Base interactions energy: -458.133 where: short stacking energy: -211.794 Base-Backbone interact. energy: -1.867 local terms energy: -228.452262 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -685.212491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.212491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.212491 (E_RNA) where: Base-Base interactions energy: -455.393 where: short stacking energy: -212.208 Base-Backbone interact. energy: -1.510 local terms energy: -228.309307 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -614.625239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.625239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.625239 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -192.645 Base-Backbone interact. energy: -1.945 local terms energy: -193.922188 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -531.107909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.107909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.107909 (E_RNA) where: Base-Base interactions energy: -343.496 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.877 local terms energy: -186.735485 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -34.805 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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -473.818958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.818958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.818958 (E_RNA) where: Base-Base interactions energy: -278.695 where: short stacking energy: -122.457 Base-Backbone interact. energy: -2.772 local terms energy: -192.351637 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -475.712941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712941 (E_RNA) where: Base-Base interactions energy: -299.490 where: short stacking energy: -150.232 Base-Backbone interact. energy: 0.468 local terms energy: -176.691399 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -23.867 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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -370.439104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.439104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.439104 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -109.316 Base-Backbone interact. energy: -1.550 local terms energy: -160.394435 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -254.233398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.233398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.233398 (E_RNA) where: Base-Base interactions energy: -114.294 where: short stacking energy: -80.325 Base-Backbone interact. energy: -1.539 local terms energy: -138.400295 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -186.822116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.822116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.822116 (E_RNA) where: Base-Base interactions energy: -67.264 where: short stacking energy: -57.331 Base-Backbone interact. energy: 0.112 local terms energy: -119.670601 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -686.887650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.887650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.887650 (E_RNA) where: Base-Base interactions energy: -459.337 where: short stacking energy: -200.958 Base-Backbone interact. energy: -0.373 local terms energy: -227.178030 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -708.653760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.653760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.653760 (E_RNA) where: Base-Base interactions energy: -463.391 where: short stacking energy: -217.823 Base-Backbone interact. energy: -0.966 local terms energy: -244.296811 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -689.577397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.577397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.577397 (E_RNA) where: Base-Base interactions energy: -457.822 where: short stacking energy: -205.092 Base-Backbone interact. energy: -0.719 local terms energy: -231.036479 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -56.276 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -632.844260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.844260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.844260 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -180.537 Base-Backbone interact. energy: -0.425 local terms energy: -210.825358 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -531.531252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.531252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.531252 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.392 local terms energy: -181.018745 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -34.931 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -518.571060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.571060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.571060 (E_RNA) where: Base-Base interactions energy: -352.717 where: short stacking energy: -145.113 Base-Backbone interact. energy: 1.347 local terms energy: -167.200860 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -36.586 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: 29 Temperature: 1.200000 Total energy: -371.433232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.433232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.433232 (E_RNA) where: Base-Base interactions energy: -213.732 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.771 local terms energy: -156.929520 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -383.631624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.631624 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.380 local terms energy: -146.494318 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -222.255712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.255712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.255712 (E_RNA) where: Base-Base interactions energy: -86.116 where: short stacking energy: -79.040 Base-Backbone interact. energy: -1.306 local terms energy: -134.833650 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -4.328 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -199.554299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.554299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.554299 (E_RNA) where: Base-Base interactions energy: -65.369 where: short stacking energy: -57.592 Base-Backbone interact. energy: 1.921 local terms energy: -136.106507 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: 10.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -702.179513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.179513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.179513 (E_RNA) where: Base-Base interactions energy: -480.189 where: short stacking energy: -200.930 Base-Backbone interact. energy: 1.073 local terms energy: -223.062673 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -44.552 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -725.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.004537 (E_RNA) where: Base-Base interactions energy: -487.245 where: short stacking energy: -231.817 Base-Backbone interact. energy: 0.751 local terms energy: -238.510930 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -684.481650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.481650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.481650 (E_RNA) where: Base-Base interactions energy: -459.160 where: short stacking energy: -210.283 Base-Backbone interact. energy: -1.373 local terms energy: -223.949088 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -607.042742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.042742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042742 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -183.186 Base-Backbone interact. energy: -0.650 local terms energy: -204.852773 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -502.522140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.522140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.522140 (E_RNA) where: Base-Base interactions energy: -300.168 where: short stacking energy: -139.453 Base-Backbone interact. energy: -2.306 local terms energy: -200.047732 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -39.026 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: 30 Temperature: 1.150000 Total energy: -485.854874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.854874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854874 (E_RNA) where: Base-Base interactions energy: -295.966 where: short stacking energy: -152.123 Base-Backbone interact. energy: 1.986 local terms energy: -191.875635 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -28.016 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: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -437.611199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.611199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.611199 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -131.598 Base-Backbone interact. energy: -1.055 local terms energy: -165.443587 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -334.408349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.408349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.408349 (E_RNA) where: Base-Base interactions energy: -178.542 where: short stacking energy: -104.274 Base-Backbone interact. energy: -0.889 local terms energy: -154.976959 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -228.173712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.173712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.173712 (E_RNA) where: Base-Base interactions energy: -102.289 where: short stacking energy: -53.479 Base-Backbone interact. energy: 0.462 local terms energy: -126.346600 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: 6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -224.428155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.428155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.428155 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.442 local terms energy: -150.934449 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -698.625105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.625105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.625105 (E_RNA) where: Base-Base interactions energy: -473.602 where: short stacking energy: -213.812 Base-Backbone interact. energy: -0.898 local terms energy: -224.125234 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -721.710276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.710276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.710276 (E_RNA) where: Base-Base interactions energy: -470.242 where: short stacking energy: -227.074 Base-Backbone interact. energy: 0.712 local terms energy: -252.180319 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -63.947 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: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -669.282979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.282979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.282979 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -199.600 Base-Backbone interact. energy: 1.023 local terms energy: -234.783143 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -55.582 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -639.268667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.268667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.268667 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -178.904 Base-Backbone interact. energy: 0.796 local terms energy: -227.703083 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -30.923 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -548.736701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736701 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.413 local terms energy: -204.231090 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -29.796 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -455.934673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.934673 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -154.619 Base-Backbone interact. energy: 2.581 local terms energy: -184.853385 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -460.593078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.593078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.593078 (E_RNA) where: Base-Base interactions energy: -283.785 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.274 local terms energy: -176.533744 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -34.151 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: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -315.416656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.416656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.416656 (E_RNA) where: Base-Base interactions energy: -162.692 where: short stacking energy: -92.206 Base-Backbone interact. energy: -1.540 local terms energy: -151.184848 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -234.082673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.082673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.082673 (E_RNA) where: Base-Base interactions energy: -86.161 where: short stacking energy: -70.531 Base-Backbone interact. energy: -0.325 local terms energy: -147.596096 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -231.656156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.656156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.656156 (E_RNA) where: Base-Base interactions energy: -97.348 where: short stacking energy: -70.651 Base-Backbone interact. energy: 1.023 local terms energy: -135.331286 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: 1.514 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -744.430653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.430653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.430653 (E_RNA) where: Base-Base interactions energy: -497.191 where: short stacking energy: -243.266 Base-Backbone interact. energy: -1.292 local terms energy: -245.947422 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -64.156 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -684.428346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.428346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.428346 (E_RNA) where: Base-Base interactions energy: -446.086 where: short stacking energy: -191.696 Base-Backbone interact. energy: -1.626 local terms energy: -236.716087 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -43.523 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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -671.078393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.078393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.078393 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -204.221 Base-Backbone interact. energy: 1.260 local terms energy: -233.189099 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -660.037940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.037940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.037940 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -187.833 Base-Backbone interact. energy: -0.117 local terms energy: -221.195197 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -518.621103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621103 (E_RNA) where: Base-Base interactions energy: -326.313 where: short stacking energy: -152.455 Base-Backbone interact. energy: 0.073 local terms energy: -192.381373 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -412.937652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.937652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.937652 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -137.094 Base-Backbone interact. energy: -1.129 local terms energy: -170.388661 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -475.096566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.096566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.096566 (E_RNA) where: Base-Base interactions energy: -277.428 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.820 local terms energy: -196.848357 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -25.064 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -332.287779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.287779 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.252 local terms energy: -155.725496 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -8.736 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -230.775709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.775709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.775709 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -84.146 Base-Backbone interact. energy: 0.601 local terms energy: -141.059709 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -231.548194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.548194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.548194 (E_RNA) where: Base-Base interactions energy: -108.498 where: short stacking energy: -70.094 Base-Backbone interact. energy: 0.466 local terms energy: -123.515684 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: 7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -723.684857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.684857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.684857 (E_RNA) where: Base-Base interactions energy: -490.830 where: short stacking energy: -218.306 Base-Backbone interact. energy: -0.598 local terms energy: -232.256425 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -57.951 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -679.583809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.583809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.583809 (E_RNA) where: Base-Base interactions energy: -457.900 where: short stacking energy: -203.437 Base-Backbone interact. energy: -0.745 local terms energy: -220.938475 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -705.996886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.996886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.996886 (E_RNA) where: Base-Base interactions energy: -464.260 where: short stacking energy: -222.995 Base-Backbone interact. energy: -0.449 local terms energy: -241.287829 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -672.126644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.126644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.126644 (E_RNA) where: Base-Base interactions energy: -447.746 where: short stacking energy: -201.840 Base-Backbone interact. energy: -1.552 local terms energy: -222.828150 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -56.713 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -525.794253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.794253 (E_RNA) where: Base-Base interactions energy: -351.048 where: short stacking energy: -144.678 Base-Backbone interact. energy: 0.513 local terms energy: -175.259403 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -502.857139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.857139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857139 (E_RNA) where: Base-Base interactions energy: -321.390 where: short stacking energy: -149.887 Base-Backbone interact. energy: -1.554 local terms energy: -179.913314 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -40.780 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -407.432168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.432168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.432168 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -130.114 Base-Backbone interact. energy: 1.379 local terms energy: -144.967441 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -272.615790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.615790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.615790 (E_RNA) where: Base-Base interactions energy: -121.871 where: short stacking energy: -87.065 Base-Backbone interact. energy: -0.766 local terms energy: -149.978133 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -230.892422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.892422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.892422 (E_RNA) where: Base-Base interactions energy: -106.700 where: short stacking energy: -82.655 Base-Backbone interact. energy: -0.147 local terms energy: -124.045699 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -1.723 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -303.381975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.381975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.381975 (E_RNA) where: Base-Base interactions energy: -166.477 where: short stacking energy: -76.623 Base-Backbone interact. energy: -0.456 local terms energy: -136.449423 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -8.314 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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -719.568274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.568274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.568274 (E_RNA) where: Base-Base interactions energy: -487.130 where: short stacking energy: -216.439 Base-Backbone interact. energy: -0.385 local terms energy: -232.053292 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -57.611 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -683.301006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.301006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.301006 (E_RNA) where: Base-Base interactions energy: -452.211 where: short stacking energy: -193.915 Base-Backbone interact. energy: -1.050 local terms energy: -230.039918 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -48.105 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -681.085653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.085653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.085653 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -199.603 Base-Backbone interact. energy: -1.822 local terms energy: -238.534229 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -680.694372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.694372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.694372 (E_RNA) where: Base-Base interactions energy: -463.026 where: short stacking energy: -207.624 Base-Backbone interact. energy: -0.285 local terms energy: -217.383013 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -54.480 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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -529.967733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.967733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.967733 (E_RNA) where: Base-Base interactions energy: -344.572 where: short stacking energy: -166.297 Base-Backbone interact. energy: -1.064 local terms energy: -184.332401 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -492.241090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.241090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.241090 (E_RNA) where: Base-Base interactions energy: -307.728 where: short stacking energy: -154.078 Base-Backbone interact. energy: -1.108 local terms energy: -183.404497 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -40.926 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: 34 Temperature: 1.200000 Total energy: -405.802768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.802768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.802768 (E_RNA) where: Base-Base interactions energy: -228.378 where: short stacking energy: -101.403 Base-Backbone interact. energy: 0.978 local terms energy: -178.402572 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -246.270880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.270880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.270880 (E_RNA) where: Base-Base interactions energy: -95.706 where: short stacking energy: -74.872 Base-Backbone interact. energy: -1.354 local terms energy: -149.210936 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -349.430168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.430168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.430168 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -102.226 Base-Backbone interact. energy: 0.781 local terms energy: -165.713844 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -27.580 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: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -241.580013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.580013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.580013 (E_RNA) where: Base-Base interactions energy: -125.170 where: short stacking energy: -87.513 Base-Backbone interact. energy: 1.097 local terms energy: -117.506696 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -722.914488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.914488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.914488 (E_RNA) where: Base-Base interactions energy: -478.573 where: short stacking energy: -212.375 Base-Backbone interact. energy: -1.542 local terms energy: -242.798841 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -36.254 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -702.341566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.341566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.341566 (E_RNA) where: Base-Base interactions energy: -495.108 where: short stacking energy: -209.292 Base-Backbone interact. energy: -1.586 local terms energy: -205.647501 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -677.956897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.956897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.956897 (E_RNA) where: Base-Base interactions energy: -459.063 where: short stacking energy: -210.218 Base-Backbone interact. energy: -0.478 local terms energy: -218.415701 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -696.948979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.948979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.948979 (E_RNA) where: Base-Base interactions energy: -470.726 where: short stacking energy: -211.119 Base-Backbone interact. energy: 0.463 local terms energy: -226.686275 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -33.861 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -528.861248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.861248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.861248 (E_RNA) where: Base-Base interactions energy: -333.621 where: short stacking energy: -154.906 Base-Backbone interact. energy: 0.383 local terms energy: -195.622916 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -34.082 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -541.608742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608742 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -165.575 Base-Backbone interact. energy: -1.226 local terms energy: -194.722444 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -422.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.082288 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.828 local terms energy: -169.771924 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -382.013634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.013634 (E_RNA) where: Base-Base interactions energy: -207.611 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.756 local terms energy: -173.646227 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -244.974950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.974950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.974950 (E_RNA) where: Base-Base interactions energy: -112.485 where: short stacking energy: -77.611 Base-Backbone interact. energy: -0.725 local terms energy: -131.765230 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -201.775241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.775241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.775241 (E_RNA) where: Base-Base interactions energy: -87.637 where: short stacking energy: -64.666 Base-Backbone interact. energy: 2.548 local terms energy: -116.686728 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -723.915761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.915761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.915761 (E_RNA) where: Base-Base interactions energy: -485.796 where: short stacking energy: -197.939 Base-Backbone interact. energy: -0.998 local terms energy: -237.121252 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -50.292 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: 36 Temperature: 0.950000 Total energy: -736.628916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.628916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.628916 (E_RNA) where: Base-Base interactions energy: -502.887 where: short stacking energy: -241.154 Base-Backbone interact. energy: -1.033 local terms energy: -232.708936 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -720.041912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.041912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.041912 (E_RNA) where: Base-Base interactions energy: -486.882 where: short stacking energy: -216.394 Base-Backbone interact. energy: -0.572 local terms energy: -232.588409 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -641.712823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.712823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.712823 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -205.733 Base-Backbone interact. energy: -0.959 local terms energy: -214.906712 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -56.231 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -549.119309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.119309 (E_RNA) where: Base-Base interactions energy: -353.856 where: short stacking energy: -188.493 Base-Backbone interact. energy: 2.974 local terms energy: -198.237171 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -560.452401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452401 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.476 local terms energy: -192.521579 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -413.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.118382 (E_RNA) where: Base-Base interactions energy: -234.959 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.464 local terms energy: -177.696065 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -372.432275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.432275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.432275 (E_RNA) where: Base-Base interactions energy: -225.459 where: short stacking energy: -117.518 Base-Backbone interact. energy: -2.323 local terms energy: -144.649587 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -221.772129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.772129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.772129 (E_RNA) where: Base-Base interactions energy: -91.185 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.856 local terms energy: -129.730968 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -211.766669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.766669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.766669 (E_RNA) where: Base-Base interactions energy: -94.498 where: short stacking energy: -80.722 Base-Backbone interact. energy: 1.231 local terms energy: -118.500014 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: 5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -726.446865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.446865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.446865 (E_RNA) where: Base-Base interactions energy: -496.700 where: short stacking energy: -224.648 Base-Backbone interact. energy: 2.473 local terms energy: -232.220388 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -745.513218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.513218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.513218 (E_RNA) where: Base-Base interactions energy: -501.512 where: short stacking energy: -235.370 Base-Backbone interact. energy: 1.973 local terms energy: -245.973939 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -730.590677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.590677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.590677 (E_RNA) where: Base-Base interactions energy: -503.165 where: short stacking energy: -214.627 Base-Backbone interact. energy: -0.094 local terms energy: -227.331801 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -59.769 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: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -626.371705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.371705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.371705 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -200.624 Base-Backbone interact. energy: -0.600 local terms energy: -195.513415 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -559.446296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.446296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446296 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.248 local terms energy: -199.202345 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -510.857462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.857462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857462 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -161.306 Base-Backbone interact. energy: 0.821 local terms energy: -182.067163 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -401.555634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.555634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.555634 (E_RNA) where: Base-Base interactions energy: -229.307 where: short stacking energy: -113.305 Base-Backbone interact. energy: 0.008 local terms energy: -172.255708 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -362.223617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.223617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.223617 (E_RNA) where: Base-Base interactions energy: -202.834 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.503 local terms energy: -158.886573 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -19.057 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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -258.001531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.001531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.001531 (E_RNA) where: Base-Base interactions energy: -103.090 where: short stacking energy: -92.187 Base-Backbone interact. energy: 2.025 local terms energy: -156.936296 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -214.281763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.281763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.281763 (E_RNA) where: Base-Base interactions energy: -88.397 where: short stacking energy: -62.850 Base-Backbone interact. energy: 0.662 local terms energy: -126.546068 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: 7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -750.523876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.523876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.523876 (E_RNA) where: Base-Base interactions energy: -507.619 where: short stacking energy: -208.284 Base-Backbone interact. energy: -1.511 local terms energy: -241.394005 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -53.097 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: 38 Temperature: 0.950000 Total energy: -719.365187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.365187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.365187 (E_RNA) where: Base-Base interactions energy: -486.869 where: short stacking energy: -214.056 Base-Backbone interact. energy: 2.200 local terms energy: -234.695671 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -716.833897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.833897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.833897 (E_RNA) where: Base-Base interactions energy: -496.197 where: short stacking energy: -219.251 Base-Backbone interact. energy: -0.936 local terms energy: -219.701293 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -60.865 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -627.832399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.832399 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -208.536 Base-Backbone interact. energy: -0.995 local terms energy: -199.381679 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -561.704405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704405 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.743 local terms energy: -198.979795 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -37.685 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -477.495286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495286 (E_RNA) where: Base-Base interactions energy: -283.618 where: short stacking energy: -140.423 Base-Backbone interact. energy: -1.165 local terms energy: -192.711919 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -434.602757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.602757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.602757 (E_RNA) where: Base-Base interactions energy: -254.360 where: short stacking energy: -135.454 Base-Backbone interact. energy: -0.210 local terms energy: -180.032690 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -351.010253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.010253 (E_RNA) where: Base-Base interactions energy: -195.550 where: short stacking energy: -109.463 Base-Backbone interact. energy: 0.055 local terms energy: -155.515062 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -11.693 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -243.921834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.921834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.921834 (E_RNA) where: Base-Base interactions energy: -110.289 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.908 local terms energy: -132.724947 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -205.488536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.488536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.488536 (E_RNA) where: Base-Base interactions energy: -80.730 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.207 local terms energy: -124.551046 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -761.475897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.475897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.475897 (E_RNA) where: Base-Base interactions energy: -527.490 where: short stacking energy: -225.012 Base-Backbone interact. energy: -1.032 local terms energy: -232.954374 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -55.147 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -729.983414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.983414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.983414 (E_RNA) where: Base-Base interactions energy: -492.359 where: short stacking energy: -230.170 Base-Backbone interact. energy: -2.041 local terms energy: -235.583433 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -745.882788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.882788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.882788 (E_RNA) where: Base-Base interactions energy: -513.612 where: short stacking energy: -227.843 Base-Backbone interact. energy: -0.727 local terms energy: -231.543654 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -63.402 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -629.374163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.374163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.374163 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -188.340 Base-Backbone interact. energy: -0.814 local terms energy: -216.089677 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -575.789214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789214 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -176.058 Base-Backbone interact. energy: -0.351 local terms energy: -203.122167 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -27.221 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -549.620698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620698 (E_RNA) where: Base-Base interactions energy: -371.886 where: short stacking energy: -168.015 Base-Backbone interact. energy: 5.174 local terms energy: -182.908557 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -28.928 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -390.571199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.571199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.571199 (E_RNA) where: Base-Base interactions energy: -239.261 where: short stacking energy: -125.354 Base-Backbone interact. energy: 1.188 local terms energy: -152.498367 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -22.346 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: 39 Temperature: 1.250000 Total energy: -289.833370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.833370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.833370 (E_RNA) where: Base-Base interactions energy: -154.633 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.999 local terms energy: -134.201327 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -334.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.540239 (E_RNA) where: Base-Base interactions energy: -179.071 where: short stacking energy: -96.473 Base-Backbone interact. energy: 1.507 local terms energy: -156.976739 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -216.553148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.553148 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -66.667 Base-Backbone interact. energy: 0.682 local terms energy: -148.128913 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -732.413881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.413881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.413881 (E_RNA) where: Base-Base interactions energy: -509.169 where: short stacking energy: -206.966 Base-Backbone interact. energy: -3.810 local terms energy: -219.434827 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -725.886606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.886606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.886606 (E_RNA) where: Base-Base interactions energy: -494.403 where: short stacking energy: -218.189 Base-Backbone interact. energy: 0.142 local terms energy: -231.625624 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -58.569 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -740.570690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.570690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.570690 (E_RNA) where: Base-Base interactions energy: -507.054 where: short stacking energy: -228.600 Base-Backbone interact. energy: -0.944 local terms energy: -232.572622 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -616.420699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.420699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.420699 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -189.395 Base-Backbone interact. energy: -2.022 local terms energy: -198.802959 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -554.479894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.479894 (E_RNA) where: Base-Base interactions energy: -351.793 where: short stacking energy: -162.803 Base-Backbone interact. energy: 1.146 local terms energy: -203.833788 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -607.060829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.060829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060829 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -164.281 Base-Backbone interact. energy: 0.164 local terms energy: -214.669591 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -412.255285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.255285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.255285 (E_RNA) where: Base-Base interactions energy: -240.556 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.833 local terms energy: -170.866301 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -275.022938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.022938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.022938 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -78.707 Base-Backbone interact. energy: -2.516 local terms energy: -133.245647 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -224.901126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.901126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.901126 (E_RNA) where: Base-Base interactions energy: -75.132 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.741 local terms energy: -149.028173 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -3.806 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -317.362803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.362803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.362803 (E_RNA) where: Base-Base interactions energy: -182.659 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.578 local terms energy: -134.125620 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -14.618 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -760.792565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.792565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.792565 (E_RNA) where: Base-Base interactions energy: -536.525 where: short stacking energy: -201.485 Base-Backbone interact. energy: -0.153 local terms energy: -224.115045 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -41.452 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -738.859903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.859903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.859903 (E_RNA) where: Base-Base interactions energy: -503.843 where: short stacking energy: -226.227 Base-Backbone interact. energy: -0.934 local terms energy: -234.082969 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -702.169917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.169917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.169917 (E_RNA) where: Base-Base interactions energy: -472.067 where: short stacking energy: -226.882 Base-Backbone interact. energy: -0.714 local terms energy: -229.388325 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -62.352 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -596.012535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012535 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.775 local terms energy: -209.210140 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -564.745928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745928 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.283 local terms energy: -194.801637 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -594.727251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727251 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -169.110 Base-Backbone interact. energy: 0.106 local terms energy: -197.199066 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -396.699657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.699657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.699657 (E_RNA) where: Base-Base interactions energy: -227.559 where: short stacking energy: -117.321 Base-Backbone interact. energy: 0.375 local terms energy: -169.516571 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -262.558701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.558701 (E_RNA) where: Base-Base interactions energy: -103.212 where: short stacking energy: -90.087 Base-Backbone interact. energy: 0.593 local terms energy: -159.940438 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -232.834564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.834564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.834564 (E_RNA) where: Base-Base interactions energy: -83.270 where: short stacking energy: -66.204 Base-Backbone interact. energy: -0.734 local terms energy: -148.830500 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -330.044670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.044670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.044670 (E_RNA) where: Base-Base interactions energy: -166.505 where: short stacking energy: -103.809 Base-Backbone interact. energy: 0.231 local terms energy: -163.771198 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -762.202778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.202778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.202778 (E_RNA) where: Base-Base interactions energy: -535.061 where: short stacking energy: -217.496 Base-Backbone interact. energy: -2.154 local terms energy: -224.987820 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -46.109 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -738.282725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.282725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.282725 (E_RNA) where: Base-Base interactions energy: -511.779 where: short stacking energy: -217.971 Base-Backbone interact. energy: -0.817 local terms energy: -225.686168 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -708.798081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.798081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.798081 (E_RNA) where: Base-Base interactions energy: -491.644 where: short stacking energy: -222.745 Base-Backbone interact. energy: -0.023 local terms energy: -217.131379 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -612.061320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.061320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.061320 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.755 local terms energy: -219.711198 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -618.140188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.140188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.140188 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -181.915 Base-Backbone interact. energy: -0.285 local terms energy: -200.292514 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -589.030537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030537 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -166.324 Base-Backbone interact. energy: -1.380 local terms energy: -195.032487 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -37.704 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -406.838603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.838603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.838603 (E_RNA) where: Base-Base interactions energy: -230.923 where: short stacking energy: -107.190 Base-Backbone interact. energy: -1.128 local terms energy: -174.788211 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -253.789913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.789913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.789913 (E_RNA) where: Base-Base interactions energy: -105.029 where: short stacking energy: -70.460 Base-Backbone interact. energy: -1.320 local terms energy: -147.440804 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -351.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.375730 (E_RNA) where: Base-Base interactions energy: -190.484 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.661 local terms energy: -160.231237 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -17.930 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -210.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.498781 (E_RNA) where: Base-Base interactions energy: -85.595 where: short stacking energy: -53.631 Base-Backbone interact. energy: 0.488 local terms energy: -125.391505 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: 9.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -761.074560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.074560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.074560 (E_RNA) where: Base-Base interactions energy: -540.925 where: short stacking energy: -221.006 Base-Backbone interact. energy: 0.181 local terms energy: -220.330024 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -45.622 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -775.832972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.832972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.832972 (E_RNA) where: Base-Base interactions energy: -553.021 where: short stacking energy: -232.191 Base-Backbone interact. energy: -0.063 local terms energy: -222.749116 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -732.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.860117 (E_RNA) where: Base-Base interactions energy: -482.407 where: short stacking energy: -231.719 Base-Backbone interact. energy: -2.400 local terms energy: -248.052908 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -60.723 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -678.917952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.917952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.917952 (E_RNA) where: Base-Base interactions energy: -470.395 where: short stacking energy: -189.765 Base-Backbone interact. energy: -0.711 local terms energy: -207.811859 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -24.489 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -590.950427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950427 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -177.210 Base-Backbone interact. energy: 1.246 local terms energy: -207.551100 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -44.468 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -585.723265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723265 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.454 local terms energy: -206.285552 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -419.176115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.176115 (E_RNA) where: Base-Base interactions energy: -258.184 where: short stacking energy: -132.212 Base-Backbone interact. energy: 1.184 local terms energy: -162.175421 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -21.906 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -329.223487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.223487 (E_RNA) where: Base-Base interactions energy: -185.025 where: short stacking energy: -96.426 Base-Backbone interact. energy: -1.650 local terms energy: -142.547639 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -10.729 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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -222.959620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.959620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.959620 (E_RNA) where: Base-Base interactions energy: -89.801 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.605 local terms energy: -132.554299 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: 5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -216.070262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.070262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.070262 (E_RNA) where: Base-Base interactions energy: -78.842 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.669 local terms energy: -136.559998 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -750.415490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.415490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.415490 (E_RNA) where: Base-Base interactions energy: -509.165 where: short stacking energy: -223.127 Base-Backbone interact. energy: -0.647 local terms energy: -240.603220 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -50.359 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -760.153350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.153350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.153350 (E_RNA) where: Base-Base interactions energy: -530.844 where: short stacking energy: -229.958 Base-Backbone interact. energy: -1.171 local terms energy: -228.138304 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -740.848798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.848798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.848798 (E_RNA) where: Base-Base interactions energy: -495.015 where: short stacking energy: -228.726 Base-Backbone interact. energy: -0.903 local terms energy: -244.930275 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -666.843549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.843549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.843549 (E_RNA) where: Base-Base interactions energy: -462.344 where: short stacking energy: -187.256 Base-Backbone interact. energy: 2.704 local terms energy: -207.203283 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -43.955 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -589.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564219 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -180.229 Base-Backbone interact. energy: -2.061 local terms energy: -196.979037 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -568.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448827 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.084 local terms energy: -189.218973 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -46.100 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -432.401611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.401611 (E_RNA) where: Base-Base interactions energy: -274.135 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.848 local terms energy: -157.418110 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -422.872409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.872409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.872409 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -130.115 Base-Backbone interact. energy: 0.627 local terms energy: -159.992705 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -216.507297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.507297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.507297 (E_RNA) where: Base-Base interactions energy: -83.523 where: short stacking energy: -73.559 Base-Backbone interact. energy: -0.546 local terms energy: -132.437421 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -228.341603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.341603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.341603 (E_RNA) where: Base-Base interactions energy: -109.898 where: short stacking energy: -70.525 Base-Backbone interact. energy: 0.348 local terms energy: -118.792130 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: 4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -736.607270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.607270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.607270 (E_RNA) where: Base-Base interactions energy: -504.430 where: short stacking energy: -199.977 Base-Backbone interact. energy: -1.292 local terms energy: -230.884632 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -42.827 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -745.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.170747 (E_RNA) where: Base-Base interactions energy: -512.311 where: short stacking energy: -216.388 Base-Backbone interact. energy: -1.643 local terms energy: -231.216737 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -717.074577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.074577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.074577 (E_RNA) where: Base-Base interactions energy: -497.473 where: short stacking energy: -226.266 Base-Backbone interact. energy: -1.421 local terms energy: -218.180734 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -674.287958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.287958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.287958 (E_RNA) where: Base-Base interactions energy: -462.723 where: short stacking energy: -194.043 Base-Backbone interact. energy: -0.920 local terms energy: -210.644886 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -602.101432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.101432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101432 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -192.437 Base-Backbone interact. energy: 1.749 local terms energy: -209.481012 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -53.953 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -579.580897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580897 (E_RNA) where: Base-Base interactions energy: -379.312 where: short stacking energy: -180.157 Base-Backbone interact. energy: 1.297 local terms energy: -201.565351 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -40.698 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -412.385617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.385617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.385617 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -113.414 Base-Backbone interact. energy: -2.511 local terms energy: -161.880704 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -13.931 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -426.021969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.021969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.021969 (E_RNA) where: Base-Base interactions energy: -251.599 where: short stacking energy: -110.066 Base-Backbone interact. energy: 0.141 local terms energy: -174.563903 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -225.486842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.486842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.486842 (E_RNA) where: Base-Base interactions energy: -77.463 where: short stacking energy: -73.401 Base-Backbone interact. energy: -0.501 local terms energy: -147.522773 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -256.409707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.409707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.409707 (E_RNA) where: Base-Base interactions energy: -120.604 where: short stacking energy: -60.760 Base-Backbone interact. energy: -1.411 local terms energy: -134.394277 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: 0.116 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: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -754.448928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.448928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.448928 (E_RNA) where: Base-Base interactions energy: -520.428 where: short stacking energy: -232.751 Base-Backbone interact. energy: 2.940 local terms energy: -236.961347 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -752.494868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.494868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.494868 (E_RNA) where: Base-Base interactions energy: -528.369 where: short stacking energy: -217.834 Base-Backbone interact. energy: -1.688 local terms energy: -222.438031 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -705.227779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.227779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227779 (E_RNA) where: Base-Base interactions energy: -471.192 where: short stacking energy: -221.409 Base-Backbone interact. energy: -0.286 local terms energy: -233.750019 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -59.097 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -703.837287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.837287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.837287 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -199.013 Base-Backbone interact. energy: -0.272 local terms energy: -216.903140 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -628.639034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.639034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.639034 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -182.726 Base-Backbone interact. energy: -0.678 local terms energy: -221.731217 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -58.074 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: 46 Temperature: 1.150000 Total energy: -595.089005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.089005 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -167.667 Base-Backbone interact. energy: 1.786 local terms energy: -210.734173 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -44.297 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: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -447.156616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.156616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.156616 (E_RNA) where: Base-Base interactions energy: -284.668 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.318 local terms energy: -162.170210 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -344.812985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.812985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.812985 (E_RNA) where: Base-Base interactions energy: -202.451 where: short stacking energy: -94.719 Base-Backbone interact. energy: 0.231 local terms energy: -142.593251 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -341.398085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.398085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.398085 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.215 local terms energy: -143.288749 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -21.823 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -206.550623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.550623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.550623 (E_RNA) where: Base-Base interactions energy: -78.287 where: short stacking energy: -64.256 Base-Backbone interact. energy: 1.637 local terms energy: -129.900191 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -749.884943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.884943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.884943 (E_RNA) where: Base-Base interactions energy: -521.943 where: short stacking energy: -233.853 Base-Backbone interact. energy: -1.679 local terms energy: -226.263074 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -752.612097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.612097 (E_RNA) where: Base-Base interactions energy: -516.941 where: short stacking energy: -227.648 Base-Backbone interact. energy: -1.414 local terms energy: -234.256798 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -54.918 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: 47 Temperature: 1.000000 Total energy: -731.717348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.717348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.717348 (E_RNA) where: Base-Base interactions energy: -496.518 where: short stacking energy: -226.414 Base-Backbone interact. energy: -0.334 local terms energy: -234.864760 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -718.805783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.805783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.805783 (E_RNA) where: Base-Base interactions energy: -507.818 where: short stacking energy: -202.504 Base-Backbone interact. energy: 0.148 local terms energy: -211.136494 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -631.971160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.971160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.971160 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -187.450 Base-Backbone interact. energy: -0.174 local terms energy: -212.855859 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -54.426 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -605.175260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.175260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175260 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -191.685 Base-Backbone interact. energy: -1.011 local terms energy: -181.539656 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -500.182738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.182738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182738 (E_RNA) where: Base-Base interactions energy: -306.988 where: short stacking energy: -140.811 Base-Backbone interact. energy: 1.137 local terms energy: -194.331527 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -387.378623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.378623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.378623 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.489 local terms energy: -179.996148 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -341.547689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.547689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.547689 (E_RNA) where: Base-Base interactions energy: -185.194 where: short stacking energy: -107.119 Base-Backbone interact. energy: -1.502 local terms energy: -154.851554 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -12.428 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -207.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.336197 (E_RNA) where: Base-Base interactions energy: -67.782 where: short stacking energy: -63.350 Base-Backbone interact. energy: -0.119 local terms energy: -139.434412 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: 7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -736.461578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.461578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.461578 (E_RNA) where: Base-Base interactions energy: -500.322 where: short stacking energy: -209.442 Base-Backbone interact. energy: -0.370 local terms energy: -235.769832 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -749.021577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.021577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.021577 (E_RNA) where: Base-Base interactions energy: -516.535 where: short stacking energy: -226.677 Base-Backbone interact. energy: -0.251 local terms energy: -232.235682 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -62.394 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -752.119683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.119683 (E_RNA) where: Base-Base interactions energy: -522.100 where: short stacking energy: -206.116 Base-Backbone interact. energy: -0.568 local terms energy: -229.450811 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -685.033717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.033717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.033717 (E_RNA) where: Base-Base interactions energy: -476.867 where: short stacking energy: -218.897 Base-Backbone interact. energy: -0.039 local terms energy: -208.128147 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -30.925 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -626.524667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.524667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.524667 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -193.265 Base-Backbone interact. energy: -0.471 local terms energy: -226.222325 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -31.901 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -574.614973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614973 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -150.271 Base-Backbone interact. energy: -1.396 local terms energy: -203.914988 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -383.043382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.043382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.043382 (E_RNA) where: Base-Base interactions energy: -209.738 where: short stacking energy: -120.095 Base-Backbone interact. energy: -1.941 local terms energy: -171.364118 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -545.129081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.129081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.129081 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.282 local terms energy: -172.492576 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -327.173497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173497 (E_RNA) where: Base-Base interactions energy: -164.331 where: short stacking energy: -84.658 Base-Backbone interact. energy: -1.941 local terms energy: -160.901917 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -11.660 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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -203.909037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.909037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.909037 (E_RNA) where: Base-Base interactions energy: -62.550 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.047 local terms energy: -141.311129 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -736.276341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.276341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.276341 (E_RNA) where: Base-Base interactions energy: -514.851 where: short stacking energy: -201.387 Base-Backbone interact. energy: -2.330 local terms energy: -219.095929 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -38.047 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -766.411353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.411353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.411353 (E_RNA) where: Base-Base interactions energy: -534.151 where: short stacking energy: -222.886 Base-Backbone interact. energy: -1.041 local terms energy: -231.219199 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -733.708062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.708062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.708062 (E_RNA) where: Base-Base interactions energy: -500.445 where: short stacking energy: -223.130 Base-Backbone interact. energy: -0.629 local terms energy: -232.634095 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -689.613255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.613255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.613255 (E_RNA) where: Base-Base interactions energy: -475.630 where: short stacking energy: -203.421 Base-Backbone interact. energy: 1.929 local terms energy: -215.912637 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -615.070458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070458 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -200.010 Base-Backbone interact. energy: -0.358 local terms energy: -191.196401 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.390 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -600.212737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212737 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -184.863 Base-Backbone interact. energy: -2.550 local terms energy: -206.181294 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -29.651 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -386.146734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.146734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.146734 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -126.057 Base-Backbone interact. energy: 0.204 local terms energy: -157.095035 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -18.034 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -555.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536640 (E_RNA) where: Base-Base interactions energy: -359.114 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.172 local terms energy: -196.251260 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -312.146359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.146359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.146359 (E_RNA) where: Base-Base interactions energy: -164.944 where: short stacking energy: -105.485 Base-Backbone interact. energy: -0.966 local terms energy: -146.236204 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -193.975049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.975049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.975049 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -57.637 Base-Backbone interact. energy: 1.438 local terms energy: -123.911496 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -786.100961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.100961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.100961 (E_RNA) where: Base-Base interactions energy: -545.457 where: short stacking energy: -218.683 Base-Backbone interact. energy: -1.563 local terms energy: -239.081056 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -737.252336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.252336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.252336 (E_RNA) where: Base-Base interactions energy: -513.597 where: short stacking energy: -202.070 Base-Backbone interact. energy: 3.106 local terms energy: -226.762016 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -720.797895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.797895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.797895 (E_RNA) where: Base-Base interactions energy: -494.104 where: short stacking energy: -222.272 Base-Backbone interact. energy: -0.203 local terms energy: -226.490999 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -690.301027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.301027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.301027 (E_RNA) where: Base-Base interactions energy: -477.855 where: short stacking energy: -191.409 Base-Backbone interact. energy: -0.634 local terms energy: -211.812750 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -52.254 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: 50 Temperature: 1.100000 Total energy: -617.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.151357 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -188.128 Base-Backbone interact. energy: 0.817 local terms energy: -203.674281 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -584.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.912381 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -173.470 Base-Backbone interact. energy: -1.588 local terms energy: -202.043269 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -28.637 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -572.584206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584206 (E_RNA) where: Base-Base interactions energy: -369.578 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.316 local terms energy: -202.689711 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -378.380759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.380759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.380759 (E_RNA) where: Base-Base interactions energy: -209.099 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.100 local terms energy: -169.182336 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -315.386024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.386024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.386024 (E_RNA) where: Base-Base interactions energy: -176.151 where: short stacking energy: -89.530 Base-Backbone interact. energy: -1.000 local terms energy: -138.234920 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -6.419 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -209.312335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.312335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.312335 (E_RNA) where: Base-Base interactions energy: -76.709 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.034 local terms energy: -132.569733 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -8.708 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: 51 Temperature: 0.900000 Total energy: -775.793503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.793503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.793503 (E_RNA) where: Base-Base interactions energy: -540.037 where: short stacking energy: -213.608 Base-Backbone interact. energy: -1.081 local terms energy: -234.675748 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -35.236 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -738.538830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.538830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.538830 (E_RNA) where: Base-Base interactions energy: -506.721 where: short stacking energy: -207.907 Base-Backbone interact. energy: -1.263 local terms energy: -230.554501 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -720.097592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.097592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.097592 (E_RNA) where: Base-Base interactions energy: -510.756 where: short stacking energy: -234.267 Base-Backbone interact. energy: -0.214 local terms energy: -209.127927 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -713.058982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.058982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.058982 (E_RNA) where: Base-Base interactions energy: -488.373 where: short stacking energy: -201.311 Base-Backbone interact. energy: 2.620 local terms energy: -227.305697 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -51.274 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -608.596815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.596815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.596815 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -179.359 Base-Backbone interact. energy: -0.025 local terms energy: -207.765930 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -56.433 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -597.380297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380297 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -177.389 Base-Backbone interact. energy: 1.400 local terms energy: -201.520879 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -44.269 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -582.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810421 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.884 local terms energy: -203.738311 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -374.604241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.604241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.604241 (E_RNA) where: Base-Base interactions energy: -189.224 where: short stacking energy: -117.456 Base-Backbone interact. energy: 2.296 local terms energy: -187.676423 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -292.417634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.417634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.417634 (E_RNA) where: Base-Base interactions energy: -161.032 where: short stacking energy: -101.850 Base-Backbone interact. energy: 0.859 local terms energy: -132.244577 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -10.681 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -197.929422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.929422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.929422 (E_RNA) where: Base-Base interactions energy: -72.856 where: short stacking energy: -66.214 Base-Backbone interact. energy: -0.025 local terms energy: -125.047896 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -790.243011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.243011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.243011 (E_RNA) where: Base-Base interactions energy: -557.268 where: short stacking energy: -224.635 Base-Backbone interact. energy: -0.155 local terms energy: -232.820150 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -56.867 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -742.585906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.585906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.585906 (E_RNA) where: Base-Base interactions energy: -506.488 where: short stacking energy: -221.916 Base-Backbone interact. energy: -1.728 local terms energy: -234.370156 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -53.693 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -716.052053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.052053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.052053 (E_RNA) where: Base-Base interactions energy: -488.302 where: short stacking energy: -213.263 Base-Backbone interact. energy: -0.705 local terms energy: -227.045506 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -719.553699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.553699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.553699 (E_RNA) where: Base-Base interactions energy: -494.635 where: short stacking energy: -219.874 Base-Backbone interact. energy: -0.423 local terms energy: -224.495166 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -25.327 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -645.573122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.573122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.573122 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -192.478 Base-Backbone interact. energy: -1.164 local terms energy: -203.611727 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -629.279401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.279401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.279401 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -189.502 Base-Backbone interact. energy: -0.463 local terms energy: -221.938010 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -574.280228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.280228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280228 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -165.507 Base-Backbone interact. energy: 0.036 local terms energy: -192.010919 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -372.270901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.270901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.270901 (E_RNA) where: Base-Base interactions energy: -213.084 where: short stacking energy: -121.372 Base-Backbone interact. energy: -2.683 local terms energy: -156.504641 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -310.783856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.783856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.783856 (E_RNA) where: Base-Base interactions energy: -174.641 where: short stacking energy: -91.764 Base-Backbone interact. energy: -3.116 local terms energy: -133.026640 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: 1.530 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: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -198.993081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.993081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.993081 (E_RNA) where: Base-Base interactions energy: -68.406 where: short stacking energy: -68.221 Base-Backbone interact. energy: 0.003 local terms energy: -130.590673 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: 7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -789.710405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.710405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.710405 (E_RNA) where: Base-Base interactions energy: -552.916 where: short stacking energy: -228.425 Base-Backbone interact. energy: -0.445 local terms energy: -236.349726 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -65.628 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -739.787357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.787357 (E_RNA) where: Base-Base interactions energy: -514.338 where: short stacking energy: -230.901 Base-Backbone interact. energy: 0.169 local terms energy: -225.618840 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -720.126945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.126945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.126945 (E_RNA) where: Base-Base interactions energy: -485.769 where: short stacking energy: -209.126 Base-Backbone interact. energy: 0.112 local terms energy: -234.470273 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -59.431 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -695.474174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.474174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.474174 (E_RNA) where: Base-Base interactions energy: -486.727 where: short stacking energy: -210.811 Base-Backbone interact. energy: -0.356 local terms energy: -208.391464 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -28.781 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -632.713344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.713344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.713344 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -178.502 Base-Backbone interact. energy: -0.135 local terms energy: -209.365172 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -622.725486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.725486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.725486 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -179.388 Base-Backbone interact. energy: -2.202 local terms energy: -207.211192 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -609.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979963 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.608 local terms energy: -186.851922 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.499 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: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -378.570532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.570532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.570532 (E_RNA) where: Base-Base interactions energy: -212.393 where: short stacking energy: -105.266 Base-Backbone interact. energy: -1.628 local terms energy: -164.549497 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -15.008 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -411.495040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.495040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.495040 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -122.190 Base-Backbone interact. energy: 4.126 local terms energy: -151.472894 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -13.341 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -194.714020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.714020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.714020 (E_RNA) where: Base-Base interactions energy: -56.919 where: short stacking energy: -53.424 Base-Backbone interact. energy: 0.499 local terms energy: -138.293788 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -778.186229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.186229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.186229 (E_RNA) where: Base-Base interactions energy: -549.201 where: short stacking energy: -218.906 Base-Backbone interact. energy: -0.450 local terms energy: -228.535122 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -58.111 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -718.894948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.894948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.894948 (E_RNA) where: Base-Base interactions energy: -493.176 where: short stacking energy: -202.384 Base-Backbone interact. energy: -1.320 local terms energy: -224.398714 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -726.358765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.358765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.358765 (E_RNA) where: Base-Base interactions energy: -499.260 where: short stacking energy: -206.194 Base-Backbone interact. energy: -0.637 local terms energy: -226.461879 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -690.228315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.228315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.228315 (E_RNA) where: Base-Base interactions energy: -479.192 where: short stacking energy: -203.837 Base-Backbone interact. energy: 1.049 local terms energy: -212.085517 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -54.538 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -659.381643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.381643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.381643 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -210.113 Base-Backbone interact. energy: -0.634 local terms energy: -213.164543 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -49.370 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -629.838696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.838696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.838696 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.682 local terms energy: -201.769711 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -19.630 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: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -660.085909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.085909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.085909 (E_RNA) where: Base-Base interactions energy: -462.774 where: short stacking energy: -190.266 Base-Backbone interact. energy: 1.418 local terms energy: -198.730503 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -51.615 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -384.507858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.507858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.507858 (E_RNA) where: Base-Base interactions energy: -219.036 where: short stacking energy: -127.568 Base-Backbone interact. energy: 1.283 local terms energy: -166.754553 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -387.482722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.482722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.482722 (E_RNA) where: Base-Base interactions energy: -228.724 where: short stacking energy: -114.112 Base-Backbone interact. energy: 1.188 local terms energy: -159.945788 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -267.822061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.822061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.822061 (E_RNA) where: Base-Base interactions energy: -122.544 where: short stacking energy: -69.909 Base-Backbone interact. energy: -3.106 local terms energy: -142.172124 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -783.580284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.580284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.580284 (E_RNA) where: Base-Base interactions energy: -541.251 where: short stacking energy: -230.571 Base-Backbone interact. energy: -1.644 local terms energy: -240.685035 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -719.603770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.603770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.603770 (E_RNA) where: Base-Base interactions energy: -500.689 where: short stacking energy: -198.880 Base-Backbone interact. energy: -1.163 local terms energy: -217.751217 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -47.973 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -695.247222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.247222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.247222 (E_RNA) where: Base-Base interactions energy: -491.358 where: short stacking energy: -195.584 Base-Backbone interact. energy: -1.455 local terms energy: -202.433564 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -44.030 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -694.410165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.410165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.410165 (E_RNA) where: Base-Base interactions energy: -483.891 where: short stacking energy: -193.053 Base-Backbone interact. energy: 0.683 local terms energy: -211.202643 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -632.507232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.507232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.507232 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -196.837 Base-Backbone interact. energy: -0.391 local terms energy: -195.214940 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -683.583984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.583984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.583984 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -206.773 Base-Backbone interact. energy: -0.934 local terms energy: -215.267888 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -24.166 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -645.889395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.889395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.889395 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -189.985 Base-Backbone interact. energy: -0.877 local terms energy: -216.685464 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -387.055271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055271 (E_RNA) where: Base-Base interactions energy: -214.961 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.364 local terms energy: -171.729831 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -12.974 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -383.501305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.501305 (E_RNA) where: Base-Base interactions energy: -205.799 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.743 local terms energy: -176.958729 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -270.198146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.198146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.198146 (E_RNA) where: Base-Base interactions energy: -143.011 where: short stacking energy: -97.149 Base-Backbone interact. energy: 3.893 local terms energy: -131.080388 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -11.320 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: 56 Temperature: 0.900000 Total energy: -790.933662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.933662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.933662 (E_RNA) where: Base-Base interactions energy: -558.693 where: short stacking energy: -209.268 Base-Backbone interact. energy: -0.699 local terms energy: -231.542630 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -756.834934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.834934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.834934 (E_RNA) where: Base-Base interactions energy: -526.106 where: short stacking energy: -225.910 Base-Backbone interact. energy: -0.680 local terms energy: -230.049457 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -708.774337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.774337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.774337 (E_RNA) where: Base-Base interactions energy: -485.629 where: short stacking energy: -222.931 Base-Backbone interact. energy: -2.722 local terms energy: -220.423490 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -697.035494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.035494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.035494 (E_RNA) where: Base-Base interactions energy: -478.538 where: short stacking energy: -207.838 Base-Backbone interact. energy: -2.980 local terms energy: -215.517757 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -693.604565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.604565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.604565 (E_RNA) where: Base-Base interactions energy: -481.758 where: short stacking energy: -197.757 Base-Backbone interact. energy: -0.949 local terms energy: -210.897613 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -635.760256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.760256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.760256 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -183.334 Base-Backbone interact. energy: -0.497 local terms energy: -215.060848 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -619.082880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.082880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.082880 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -170.453 Base-Backbone interact. energy: -1.177 local terms energy: -202.304349 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -387.865420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865420 (E_RNA) where: Base-Base interactions energy: -241.493 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.649 local terms energy: -145.723044 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -360.338485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.338485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.338485 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -104.773 Base-Backbone interact. energy: 0.350 local terms energy: -149.855699 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -263.938877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.938877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.938877 (E_RNA) where: Base-Base interactions energy: -128.753 where: short stacking energy: -80.810 Base-Backbone interact. energy: -0.841 local terms energy: -134.345417 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -786.268849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.268849 (E_RNA) where: Base-Base interactions energy: -543.988 where: short stacking energy: -219.362 Base-Backbone interact. energy: -0.954 local terms energy: -241.326422 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -727.810254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.810254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.810254 (E_RNA) where: Base-Base interactions energy: -510.973 where: short stacking energy: -195.768 Base-Backbone interact. energy: -0.962 local terms energy: -215.875473 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -731.321401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.321401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.321401 (E_RNA) where: Base-Base interactions energy: -507.108 where: short stacking energy: -205.603 Base-Backbone interact. energy: 0.125 local terms energy: -224.337756 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -26.860 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -753.910335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.910335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.910335 (E_RNA) where: Base-Base interactions energy: -516.559 where: short stacking energy: -221.928 Base-Backbone interact. energy: -0.292 local terms energy: -237.059305 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -59.006 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -640.350037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.350037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.350037 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -176.211 Base-Backbone interact. energy: -1.105 local terms energy: -207.250693 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -41.772 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -694.700812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.700812 (E_RNA) where: Base-Base interactions energy: -483.695 where: short stacking energy: -191.294 Base-Backbone interact. energy: -0.636 local terms energy: -210.369118 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -579.956568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956568 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -158.130 Base-Backbone interact. energy: -1.525 local terms energy: -189.688885 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -41.907 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -392.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.539952 (E_RNA) where: Base-Base interactions energy: -234.869 where: short stacking energy: -108.297 Base-Backbone interact. energy: 0.252 local terms energy: -157.922923 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -341.368562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.368562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.368562 (E_RNA) where: Base-Base interactions energy: -185.994 where: short stacking energy: -102.128 Base-Backbone interact. energy: 0.275 local terms energy: -155.649298 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -210.961739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.961739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.961739 (E_RNA) where: Base-Base interactions energy: -84.244 where: short stacking energy: -69.970 Base-Backbone interact. energy: 1.573 local terms energy: -128.290625 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -0.705 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: 58 Temperature: 0.900000 Total energy: -781.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.784772 (E_RNA) where: Base-Base interactions energy: -556.740 where: short stacking energy: -202.937 Base-Backbone interact. energy: -0.399 local terms energy: -224.645939 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -751.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.375998 (E_RNA) where: Base-Base interactions energy: -512.936 where: short stacking energy: -221.233 Base-Backbone interact. energy: -2.816 local terms energy: -235.623873 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -728.116210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.116210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.116210 (E_RNA) where: Base-Base interactions energy: -506.204 where: short stacking energy: -202.853 Base-Backbone interact. energy: -1.597 local terms energy: -220.314638 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -728.748981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.748981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.748981 (E_RNA) where: Base-Base interactions energy: -515.552 where: short stacking energy: -218.776 Base-Backbone interact. energy: 0.378 local terms energy: -213.574729 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -56.866 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -731.526490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.526490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.526490 (E_RNA) where: Base-Base interactions energy: -505.740 where: short stacking energy: -216.298 Base-Backbone interact. energy: 0.420 local terms energy: -226.206188 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -598.122767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122767 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -176.170 Base-Backbone interact. energy: 2.684 local terms energy: -199.098597 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -19.856 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -643.544508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.544508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.544508 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -190.768 Base-Backbone interact. energy: -1.036 local terms energy: -206.280169 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -62.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -375.153540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.153540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153540 (E_RNA) where: Base-Base interactions energy: -228.358 where: short stacking energy: -120.095 Base-Backbone interact. energy: 0.377 local terms energy: -147.172049 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -306.146109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.146109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.146109 (E_RNA) where: Base-Base interactions energy: -147.532 where: short stacking energy: -82.578 Base-Backbone interact. energy: -1.509 local terms energy: -157.105174 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -209.787492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.787492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.787492 (E_RNA) where: Base-Base interactions energy: -79.139 where: short stacking energy: -74.645 Base-Backbone interact. energy: 1.192 local terms energy: -131.841249 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: 2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -780.015995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.015995 (E_RNA) where: Base-Base interactions energy: -549.834 where: short stacking energy: -213.810 Base-Backbone interact. energy: 0.040 local terms energy: -230.221061 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -750.238223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.238223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.238223 (E_RNA) where: Base-Base interactions energy: -507.815 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.578 local terms energy: -241.845031 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -57.048 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -732.320364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.320364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.320364 (E_RNA) where: Base-Base interactions energy: -510.716 where: short stacking energy: -221.616 Base-Backbone interact. energy: -0.813 local terms energy: -220.790540 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -65.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -736.142631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.142631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.142631 (E_RNA) where: Base-Base interactions energy: -502.694 where: short stacking energy: -213.232 Base-Backbone interact. energy: -0.922 local terms energy: -232.526847 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -59.436 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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -731.658973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.658973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.658973 (E_RNA) where: Base-Base interactions energy: -504.453 where: short stacking energy: -199.353 Base-Backbone interact. energy: -0.482 local terms energy: -226.724499 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -56.146 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -604.451490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451490 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -170.625 Base-Backbone interact. energy: -2.350 local terms energy: -216.202043 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -20.089 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.024706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.024706 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.628 local terms energy: -165.496943 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -16.365 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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -392.467308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.467308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467308 (E_RNA) where: Base-Base interactions energy: -223.152 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.854 local terms energy: -168.461013 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -20.024 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -321.322319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.322319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322319 (E_RNA) where: Base-Base interactions energy: -174.727 where: short stacking energy: -94.298 Base-Backbone interact. energy: -0.647 local terms energy: -145.948101 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -238.741068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.741068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.741068 (E_RNA) where: Base-Base interactions energy: -118.922 where: short stacking energy: -67.304 Base-Backbone interact. energy: -1.674 local terms energy: -118.144132 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: 14.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -761.332455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.332455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.332455 (E_RNA) where: Base-Base interactions energy: -524.360 where: short stacking energy: -224.338 Base-Backbone interact. energy: -1.298 local terms energy: -235.674542 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -753.671182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.671182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.671182 (E_RNA) where: Base-Base interactions energy: -519.304 where: short stacking energy: -211.505 Base-Backbone interact. energy: 0.036 local terms energy: -234.403514 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -727.567088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.567088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.567088 (E_RNA) where: Base-Base interactions energy: -503.796 where: short stacking energy: -224.159 Base-Backbone interact. energy: -0.691 local terms energy: -223.080201 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -766.442586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.442586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.442586 (E_RNA) where: Base-Base interactions energy: -535.147 where: short stacking energy: -213.611 Base-Backbone interact. energy: -0.161 local terms energy: -231.134618 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -66.934 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -737.349760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.349760 (E_RNA) where: Base-Base interactions energy: -507.936 where: short stacking energy: -216.513 Base-Backbone interact. energy: -0.347 local terms energy: -229.066243 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -604.952029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.952029 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -187.022 Base-Backbone interact. energy: -1.903 local terms energy: -190.927107 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -42.145 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -492.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637159 (E_RNA) where: Base-Base interactions energy: -322.732 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.458 local terms energy: -169.446358 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -380.162980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.162980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.162980 (E_RNA) where: Base-Base interactions energy: -207.270 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.381 local terms energy: -172.511475 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -20.516 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -316.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.800112 (E_RNA) where: Base-Base interactions energy: -174.370 where: short stacking energy: -95.263 Base-Backbone interact. energy: -2.147 local terms energy: -140.283270 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -207.867505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.867505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.867505 (E_RNA) where: Base-Base interactions energy: -77.503 where: short stacking energy: -66.301 Base-Backbone interact. energy: -1.007 local terms energy: -129.357352 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -763.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.746120 (E_RNA) where: Base-Base interactions energy: -525.658 where: short stacking energy: -217.618 Base-Backbone interact. energy: -0.635 local terms energy: -237.453910 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -57.231 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -746.171067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.171067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.171067 (E_RNA) where: Base-Base interactions energy: -503.761 where: short stacking energy: -198.623 Base-Backbone interact. energy: -1.283 local terms energy: -241.127463 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -730.459023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.459023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459023 (E_RNA) where: Base-Base interactions energy: -508.574 where: short stacking energy: -224.992 Base-Backbone interact. energy: -0.222 local terms energy: -221.662979 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -770.829446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.829446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.829446 (E_RNA) where: Base-Base interactions energy: -543.583 where: short stacking energy: -224.310 Base-Backbone interact. energy: 0.395 local terms energy: -227.641554 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -738.165290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.165290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.165290 (E_RNA) where: Base-Base interactions energy: -515.382 where: short stacking energy: -223.856 Base-Backbone interact. energy: -0.340 local terms energy: -222.442823 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -65.307 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -631.385725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.385725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.385725 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -200.728 Base-Backbone interact. energy: -1.543 local terms energy: -205.425343 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -58.367 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -495.332874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.332874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332874 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -150.233 Base-Backbone interact. energy: -1.161 local terms energy: -176.448200 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -379.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.117715 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -92.246 Base-Backbone interact. energy: -2.054 local terms energy: -162.536704 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -312.560935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.560935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.560935 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -85.383 Base-Backbone interact. energy: -1.083 local terms energy: -131.831077 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -206.991721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.991721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.991721 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -55.731 Base-Backbone interact. energy: -1.864 local terms energy: -134.984492 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -779.407323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.407323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.407323 (E_RNA) where: Base-Base interactions energy: -538.973 where: short stacking energy: -223.785 Base-Backbone interact. energy: -0.009 local terms energy: -240.425583 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -59.162 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: 62 Temperature: 0.950000 Total energy: -781.518803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.518803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.518803 (E_RNA) where: Base-Base interactions energy: -531.171 where: short stacking energy: -214.626 Base-Backbone interact. energy: -1.144 local terms energy: -249.204213 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -788.602135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.602135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.602135 (E_RNA) where: Base-Base interactions energy: -564.838 where: short stacking energy: -216.821 Base-Backbone interact. energy: 0.498 local terms energy: -224.262261 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -708.697537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.697537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.697537 (E_RNA) where: Base-Base interactions energy: -495.399 where: short stacking energy: -220.744 Base-Backbone interact. energy: -0.172 local terms energy: -213.126352 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -736.649024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.649024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.649024 (E_RNA) where: Base-Base interactions energy: -516.282 where: short stacking energy: -211.481 Base-Backbone interact. energy: -0.433 local terms energy: -219.934448 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -50.498 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -628.322604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.322604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.322604 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -198.619 Base-Backbone interact. energy: 1.520 local terms energy: -202.423033 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -45.175 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -541.984466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.984466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984466 (E_RNA) where: Base-Base interactions energy: -342.835 where: short stacking energy: -147.198 Base-Backbone interact. energy: -1.061 local terms energy: -198.089058 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -392.012627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012627 (E_RNA) where: Base-Base interactions energy: -233.827 where: short stacking energy: -130.578 Base-Backbone interact. energy: 1.684 local terms energy: -159.869675 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -318.325123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.325123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.325123 (E_RNA) where: Base-Base interactions energy: -176.983 where: short stacking energy: -90.000 Base-Backbone interact. energy: 2.606 local terms energy: -143.947399 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -6.498 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -205.965514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.965514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.965514 (E_RNA) where: Base-Base interactions energy: -62.011 where: short stacking energy: -60.348 Base-Backbone interact. energy: -2.057 local terms energy: -141.897005 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -1.048 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -770.409177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.409177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.409177 (E_RNA) where: Base-Base interactions energy: -533.393 where: short stacking energy: -238.654 Base-Backbone interact. energy: -1.493 local terms energy: -235.523298 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -59.737 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -812.362677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.362677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.362677 (E_RNA) where: Base-Base interactions energy: -568.728 where: short stacking energy: -231.209 Base-Backbone interact. energy: -0.053 local terms energy: -243.581517 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -748.398355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.398355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.398355 (E_RNA) where: Base-Base interactions energy: -521.102 where: short stacking energy: -221.462 Base-Backbone interact. energy: -2.067 local terms energy: -225.229538 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -727.662936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.662936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.662936 (E_RNA) where: Base-Base interactions energy: -499.332 where: short stacking energy: -212.121 Base-Backbone interact. energy: 1.544 local terms energy: -229.874923 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -57.334 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: 63 Temperature: 1.100000 Total energy: -689.492870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.492870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.492870 (E_RNA) where: Base-Base interactions energy: -463.733 where: short stacking energy: -206.190 Base-Backbone interact. energy: -0.288 local terms energy: -225.472512 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -626.550809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.550809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.550809 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -201.975 Base-Backbone interact. energy: -1.010 local terms energy: -215.624417 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -511.872822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.872822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.872822 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -145.412 Base-Backbone interact. energy: -1.971 local terms energy: -181.451481 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -30.531 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -412.733975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.733975 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -109.226 Base-Backbone interact. energy: -1.358 local terms energy: -144.721853 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -12.102 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -341.469112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.469112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.469112 (E_RNA) where: Base-Base interactions energy: -182.174 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.753 local terms energy: -158.542755 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -219.065125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.065125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065125 (E_RNA) where: Base-Base interactions energy: -83.022 where: short stacking energy: -75.126 Base-Backbone interact. energy: 0.250 local terms energy: -136.292914 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -4.800 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -800.139491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.139491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.139491 (E_RNA) where: Base-Base interactions energy: -556.785 where: short stacking energy: -231.730 Base-Backbone interact. energy: -0.498 local terms energy: -242.856974 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -758.457535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.457535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.457535 (E_RNA) where: Base-Base interactions energy: -525.645 where: short stacking energy: -222.101 Base-Backbone interact. energy: -0.152 local terms energy: -232.660634 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -54.134 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: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -755.944572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.944572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.944572 (E_RNA) where: Base-Base interactions energy: -529.419 where: short stacking energy: -226.862 Base-Backbone interact. energy: -0.135 local terms energy: -226.390673 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -62.598 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -749.012253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.012253 (E_RNA) where: Base-Base interactions energy: -533.373 where: short stacking energy: -209.211 Base-Backbone interact. energy: -0.958 local terms energy: -214.681275 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -60.898 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -709.796597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.796597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.796597 (E_RNA) where: Base-Base interactions energy: -487.083 where: short stacking energy: -210.307 Base-Backbone interact. energy: -0.752 local terms energy: -221.961708 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -633.315180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.315180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.315180 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -181.447 Base-Backbone interact. energy: -1.044 local terms energy: -225.372779 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -520.801497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801497 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -150.715 Base-Backbone interact. energy: -1.703 local terms energy: -174.935138 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -388.931557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.931557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.931557 (E_RNA) where: Base-Base interactions energy: -219.550 where: short stacking energy: -121.734 Base-Backbone interact. energy: -2.081 local terms energy: -167.301015 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -327.575345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.575345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.575345 (E_RNA) where: Base-Base interactions energy: -181.067 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.073 local terms energy: -146.435697 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -210.317683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.317683 (E_RNA) where: Base-Base interactions energy: -85.658 where: short stacking energy: -65.277 Base-Backbone interact. energy: -1.257 local terms energy: -123.402210 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: 6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -819.000927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.000927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.000927 (E_RNA) where: Base-Base interactions energy: -574.345 where: short stacking energy: -252.219 Base-Backbone interact. energy: -0.432 local terms energy: -244.223977 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -69.080 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -762.198007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.198007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.198007 (E_RNA) where: Base-Base interactions energy: -523.772 where: short stacking energy: -215.862 Base-Backbone interact. energy: -0.279 local terms energy: -238.146319 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -62.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -737.588139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.588139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.588139 (E_RNA) where: Base-Base interactions energy: -521.268 where: short stacking energy: -208.429 Base-Backbone interact. energy: -0.865 local terms energy: -215.455544 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -51.935 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -710.877138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.877138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.877138 (E_RNA) where: Base-Base interactions energy: -496.102 where: short stacking energy: -196.589 Base-Backbone interact. energy: -1.195 local terms energy: -213.579587 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -686.513885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.513885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.513885 (E_RNA) where: Base-Base interactions energy: -475.390 where: short stacking energy: -206.229 Base-Backbone interact. energy: -0.155 local terms energy: -210.968904 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -639.494718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.494718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.494718 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -194.386 Base-Backbone interact. energy: 1.130 local terms energy: -197.370150 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -44.189 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -527.572769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572769 (E_RNA) where: Base-Base interactions energy: -340.387 where: short stacking energy: -150.687 Base-Backbone interact. energy: 3.836 local terms energy: -191.021770 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -32.596 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: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -413.881788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.881788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.881788 (E_RNA) where: Base-Base interactions energy: -248.272 where: short stacking energy: -115.049 Base-Backbone interact. energy: -1.081 local terms energy: -164.528702 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -18.533 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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -343.188428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.188428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.188428 (E_RNA) where: Base-Base interactions energy: -196.263 where: short stacking energy: -94.072 Base-Backbone interact. energy: 2.610 local terms energy: -149.535474 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -5.753 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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -209.112185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.112185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.112185 (E_RNA) where: Base-Base interactions energy: -92.659 where: short stacking energy: -59.613 Base-Backbone interact. energy: -0.594 local terms energy: -115.859721 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: 2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -839.505329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.505329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.505329 (E_RNA) where: Base-Base interactions energy: -579.961 where: short stacking energy: -247.992 Base-Backbone interact. energy: -1.050 local terms energy: -258.494928 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -750.615488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.615488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.615488 (E_RNA) where: Base-Base interactions energy: -514.045 where: short stacking energy: -225.958 Base-Backbone interact. energy: -0.812 local terms energy: -235.758876 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -60.579 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -749.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.649963 (E_RNA) where: Base-Base interactions energy: -508.345 where: short stacking energy: -208.186 Base-Backbone interact. energy: -1.555 local terms energy: -239.749637 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -700.229693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.229693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.229693 (E_RNA) where: Base-Base interactions energy: -490.467 where: short stacking energy: -207.302 Base-Backbone interact. energy: -1.161 local terms energy: -208.600996 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -27.081 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -690.338575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.338575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.338575 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -196.788 Base-Backbone interact. energy: -0.104 local terms energy: -227.824173 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -48.547 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -631.293569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.293569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.293569 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -195.204 Base-Backbone interact. energy: -0.846 local terms energy: -204.264880 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -490.941284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.941284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.941284 (E_RNA) where: Base-Base interactions energy: -310.259 where: short stacking energy: -131.489 Base-Backbone interact. energy: -1.421 local terms energy: -179.260799 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -379.558400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.558400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.558400 (E_RNA) where: Base-Base interactions energy: -226.202 where: short stacking energy: -112.136 Base-Backbone interact. energy: -1.390 local terms energy: -151.966609 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -335.175224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.175224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.175224 (E_RNA) where: Base-Base interactions energy: -192.512 where: short stacking energy: -109.444 Base-Backbone interact. energy: 0.520 local terms energy: -143.182840 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -205.167037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.167037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167037 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -54.854 Base-Backbone interact. energy: 2.210 local terms energy: -137.844991 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -842.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.779786 (E_RNA) where: Base-Base interactions energy: -591.675 where: short stacking energy: -246.895 Base-Backbone interact. energy: -0.302 local terms energy: -250.803600 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -778.169992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.169992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.169992 (E_RNA) where: Base-Base interactions energy: -544.961 where: short stacking energy: -242.867 Base-Backbone interact. energy: -0.188 local terms energy: -233.020757 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -65.886 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -742.400611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.400611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.400611 (E_RNA) where: Base-Base interactions energy: -530.502 where: short stacking energy: -198.986 Base-Backbone interact. energy: -1.512 local terms energy: -210.386608 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -719.838623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.838623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.838623 (E_RNA) where: Base-Base interactions energy: -487.130 where: short stacking energy: -205.164 Base-Backbone interact. energy: -1.701 local terms energy: -231.008068 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -55.586 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -677.654655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.654655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.654655 (E_RNA) where: Base-Base interactions energy: -463.281 where: short stacking energy: -192.596 Base-Backbone interact. energy: -0.189 local terms energy: -214.184762 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -44.510 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: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -618.612502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.612502 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -197.889 Base-Backbone interact. energy: 1.314 local terms energy: -190.640062 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -44.736 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: 67 Temperature: 1.200000 Total energy: -464.766343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.766343 (E_RNA) where: Base-Base interactions energy: -289.785 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.857 local terms energy: -174.125123 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -406.609500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.609500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.609500 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.515 local terms energy: -159.706981 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -317.034938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.034938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.034938 (E_RNA) where: Base-Base interactions energy: -153.878 where: short stacking energy: -95.475 Base-Backbone interact. energy: 1.287 local terms energy: -164.444121 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -13.674 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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -225.985646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.985646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.985646 (E_RNA) where: Base-Base interactions energy: -77.891 where: short stacking energy: -66.941 Base-Backbone interact. energy: -0.793 local terms energy: -147.301552 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -838.171221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.171221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.171221 (E_RNA) where: Base-Base interactions energy: -584.187 where: short stacking energy: -240.994 Base-Backbone interact. energy: -0.892 local terms energy: -253.091521 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -759.153797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.153797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.153797 (E_RNA) where: Base-Base interactions energy: -531.115 where: short stacking energy: -226.523 Base-Backbone interact. energy: -0.299 local terms energy: -227.739330 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -30.610 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -738.535375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.535375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.535375 (E_RNA) where: Base-Base interactions energy: -508.979 where: short stacking energy: -199.329 Base-Backbone interact. energy: -1.494 local terms energy: -228.063242 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -714.540772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.540772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.540772 (E_RNA) where: Base-Base interactions energy: -499.050 where: short stacking energy: -207.896 Base-Backbone interact. energy: -0.130 local terms energy: -215.361135 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -61.344 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -655.235607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.235607 (E_RNA) where: Base-Base interactions energy: -444.366 where: short stacking energy: -196.534 Base-Backbone interact. energy: -0.558 local terms energy: -210.311091 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -668.507154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.507154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.507154 (E_RNA) where: Base-Base interactions energy: -451.967 where: short stacking energy: -195.580 Base-Backbone interact. energy: -0.218 local terms energy: -216.322154 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -496.324789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.324789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.324789 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -136.783 Base-Backbone interact. energy: -1.286 local terms energy: -177.089616 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -388.074858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074858 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -104.769 Base-Backbone interact. energy: -1.139 local terms energy: -167.538512 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -225.359421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.359421 (E_RNA) where: Base-Base interactions energy: -79.463 where: short stacking energy: -69.314 Base-Backbone interact. energy: -0.841 local terms energy: -145.054902 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -298.744815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744815 (E_RNA) where: Base-Base interactions energy: -176.003 where: short stacking energy: -80.071 Base-Backbone interact. energy: -1.488 local terms energy: -121.253778 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -839.960135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.960135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.960135 (E_RNA) where: Base-Base interactions energy: -597.612 where: short stacking energy: -258.437 Base-Backbone interact. energy: -0.366 local terms energy: -241.982094 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -756.712598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.712598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.712598 (E_RNA) where: Base-Base interactions energy: -517.528 where: short stacking energy: -220.154 Base-Backbone interact. energy: -0.552 local terms energy: -238.632451 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -729.647116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.647116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.647116 (E_RNA) where: Base-Base interactions energy: -515.065 where: short stacking energy: -203.099 Base-Backbone interact. energy: -0.321 local terms energy: -214.260916 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -30.591 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -670.033853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.033853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.033853 (E_RNA) where: Base-Base interactions energy: -453.589 where: short stacking energy: -209.797 Base-Backbone interact. energy: -0.602 local terms energy: -215.843005 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -54.117 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -660.819819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.819819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.819819 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -187.970 Base-Backbone interact. energy: 0.301 local terms energy: -202.888828 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -675.491041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.491041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.491041 (E_RNA) where: Base-Base interactions energy: -456.444 where: short stacking energy: -202.239 Base-Backbone interact. energy: -1.039 local terms energy: -218.008228 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -60.643 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -518.106679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.106679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106679 (E_RNA) where: Base-Base interactions energy: -331.038 where: short stacking energy: -140.551 Base-Backbone interact. energy: 0.045 local terms energy: -187.113538 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -379.921411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.921411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.921411 (E_RNA) where: Base-Base interactions energy: -207.959 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.252 local terms energy: -171.710546 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -221.206339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.206339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.206339 (E_RNA) where: Base-Base interactions energy: -101.238 where: short stacking energy: -70.496 Base-Backbone interact. energy: 1.212 local terms energy: -121.179759 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: 13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -328.606719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.606719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.606719 (E_RNA) where: Base-Base interactions energy: -186.251 where: short stacking energy: -101.694 Base-Backbone interact. energy: 1.551 local terms energy: -143.907259 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -6.823 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -837.962675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.962675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.962675 (E_RNA) where: Base-Base interactions energy: -596.162 where: short stacking energy: -246.618 Base-Backbone interact. energy: 2.176 local terms energy: -243.975991 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -36.226 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -786.130332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.130332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.130332 (E_RNA) where: Base-Base interactions energy: -543.380 where: short stacking energy: -230.086 Base-Backbone interact. energy: 0.093 local terms energy: -242.843654 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -710.853674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.853674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.853674 (E_RNA) where: Base-Base interactions energy: -477.493 where: short stacking energy: -215.854 Base-Backbone interact. energy: -2.472 local terms energy: -230.888713 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -705.024398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.024398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.024398 (E_RNA) where: Base-Base interactions energy: -482.075 where: short stacking energy: -204.846 Base-Backbone interact. energy: -0.620 local terms energy: -222.328579 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -45.341 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -708.431087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.431087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.431087 (E_RNA) where: Base-Base interactions energy: -482.371 where: short stacking energy: -206.237 Base-Backbone interact. energy: 3.007 local terms energy: -229.066462 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -618.129004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.129004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.129004 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -178.843 Base-Backbone interact. energy: 0.149 local terms energy: -195.664168 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -518.982975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.982975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.982975 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.109 local terms energy: -161.305797 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -437.339242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.339242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.339242 (E_RNA) where: Base-Base interactions energy: -268.996 where: short stacking energy: -138.696 Base-Backbone interact. energy: -1.200 local terms energy: -167.143794 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -324.788558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788558 (E_RNA) where: Base-Base interactions energy: -168.879 where: short stacking energy: -89.760 Base-Backbone interact. energy: 4.916 local terms energy: -160.825496 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -12.775 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -204.651509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.651509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.651509 (E_RNA) where: Base-Base interactions energy: -73.352 where: short stacking energy: -62.449 Base-Backbone interact. energy: 1.844 local terms energy: -133.143461 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: 2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -837.591551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.591551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.591551 (E_RNA) where: Base-Base interactions energy: -583.507 where: short stacking energy: -237.954 Base-Backbone interact. energy: -0.852 local terms energy: -253.233063 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -70.374 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -780.054904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.054904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.054904 (E_RNA) where: Base-Base interactions energy: -531.344 where: short stacking energy: -231.718 Base-Backbone interact. energy: 0.133 local terms energy: -248.843973 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -724.194669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.194669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.194669 (E_RNA) where: Base-Base interactions energy: -493.618 where: short stacking energy: -230.232 Base-Backbone interact. energy: -1.298 local terms energy: -229.278319 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -57.710 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -713.388670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.388670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.388670 (E_RNA) where: Base-Base interactions energy: -486.018 where: short stacking energy: -198.543 Base-Backbone interact. energy: -1.659 local terms energy: -225.711672 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -59.719 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -682.380432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.380432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.380432 (E_RNA) where: Base-Base interactions energy: -480.103 where: short stacking energy: -187.270 Base-Backbone interact. energy: 1.565 local terms energy: -203.843113 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -630.190306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.190306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.190306 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -162.735 Base-Backbone interact. energy: 0.588 local terms energy: -183.117962 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -36.078 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -553.034222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034222 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -157.067 Base-Backbone interact. energy: -1.167 local terms energy: -156.269807 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -460.875917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.875917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.875917 (E_RNA) where: Base-Base interactions energy: -276.752 where: short stacking energy: -142.338 Base-Backbone interact. energy: 0.957 local terms energy: -185.080576 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -309.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.850540 (E_RNA) where: Base-Base interactions energy: -173.209 where: short stacking energy: -98.020 Base-Backbone interact. energy: 0.414 local terms energy: -137.055300 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -16.255 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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -233.380189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.380189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.380189 (E_RNA) where: Base-Base interactions energy: -105.070 where: short stacking energy: -88.288 Base-Backbone interact. energy: -0.667 local terms energy: -127.643120 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: 1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -843.011878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.011878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.011878 (E_RNA) where: Base-Base interactions energy: -590.309 where: short stacking energy: -237.043 Base-Backbone interact. energy: -0.752 local terms energy: -251.951517 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -777.539970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.539970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.539970 (E_RNA) where: Base-Base interactions energy: -533.766 where: short stacking energy: -235.895 Base-Backbone interact. energy: -1.442 local terms energy: -242.332456 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -740.476252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.476252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.476252 (E_RNA) where: Base-Base interactions energy: -511.228 where: short stacking energy: -226.014 Base-Backbone interact. energy: -0.265 local terms energy: -228.983106 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -693.797241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.797241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.797241 (E_RNA) where: Base-Base interactions energy: -476.122 where: short stacking energy: -193.977 Base-Backbone interact. energy: -1.489 local terms energy: -216.186162 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -58.192 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -678.458764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.458764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.458764 (E_RNA) where: Base-Base interactions energy: -475.440 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.787 local terms energy: -202.231187 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -643.480720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.480720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.480720 (E_RNA) where: Base-Base interactions energy: -458.560 where: short stacking energy: -189.434 Base-Backbone interact. energy: -0.734 local terms energy: -184.186581 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -528.314017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.314017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314017 (E_RNA) where: Base-Base interactions energy: -333.927 where: short stacking energy: -150.425 Base-Backbone interact. energy: -2.034 local terms energy: -192.353137 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -438.297905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.297905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.297905 (E_RNA) where: Base-Base interactions energy: -251.140 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.342 local terms energy: -186.816482 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -31.009 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -337.534633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.534633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.534633 (E_RNA) where: Base-Base interactions energy: -172.867 where: short stacking energy: -99.032 Base-Backbone interact. energy: -1.048 local terms energy: -163.619633 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -12.788 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -206.901376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.901376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.901376 (E_RNA) where: Base-Base interactions energy: -87.134 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.380 local terms energy: -119.386952 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: 6.551 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -848.682336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.682336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.682336 (E_RNA) where: Base-Base interactions energy: -606.998 where: short stacking energy: -242.294 Base-Backbone interact. energy: -0.170 local terms energy: -241.513734 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -71.577 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -787.561571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.561571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.561571 (E_RNA) where: Base-Base interactions energy: -535.657 where: short stacking energy: -231.882 Base-Backbone interact. energy: 0.038 local terms energy: -251.943000 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -745.495211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.495211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.495211 (E_RNA) where: Base-Base interactions energy: -502.278 where: short stacking energy: -230.382 Base-Backbone interact. energy: -0.154 local terms energy: -243.062508 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -70.951 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -709.671100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.671100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.671100 (E_RNA) where: Base-Base interactions energy: -489.126 where: short stacking energy: -198.159 Base-Backbone interact. energy: -0.536 local terms energy: -220.009491 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -684.773989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.773989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.773989 (E_RNA) where: Base-Base interactions energy: -459.748 where: short stacking energy: -203.996 Base-Backbone interact. energy: -0.881 local terms energy: -224.145048 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -637.321701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.321701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.321701 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.595 local terms energy: -198.247876 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -41.881 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -547.930306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.930306 (E_RNA) where: Base-Base interactions energy: -365.296 where: short stacking energy: -163.431 Base-Backbone interact. energy: -1.271 local terms energy: -181.362727 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -39.083 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -442.582306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.582306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.582306 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.732 local terms energy: -175.811181 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -324.123439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.123439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.123439 (E_RNA) where: Base-Base interactions energy: -158.779 where: short stacking energy: -97.674 Base-Backbone interact. energy: -0.812 local terms energy: -164.532352 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -19.369 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -222.956364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.956364 (E_RNA) where: Base-Base interactions energy: -96.749 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.638 local terms energy: -125.569223 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -860.284680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.284680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.284680 (E_RNA) where: Base-Base interactions energy: -606.542 where: short stacking energy: -244.100 Base-Backbone interact. energy: -0.749 local terms energy: -252.993692 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -762.585850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.585850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.585850 (E_RNA) where: Base-Base interactions energy: -520.034 where: short stacking energy: -212.302 Base-Backbone interact. energy: -1.554 local terms energy: -240.997910 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -59.390 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -726.881399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.881399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.881399 (E_RNA) where: Base-Base interactions energy: -481.618 where: short stacking energy: -222.211 Base-Backbone interact. energy: -0.842 local terms energy: -244.420563 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -62.197 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -735.529270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.529270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.529270 (E_RNA) where: Base-Base interactions energy: -526.432 where: short stacking energy: -218.769 Base-Backbone interact. energy: -1.237 local terms energy: -207.860517 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -54.225 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: 74 Temperature: 1.100000 Total energy: -658.402211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.402211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.402211 (E_RNA) where: Base-Base interactions energy: -461.550 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.778 local terms energy: -196.074246 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.908 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -682.630581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.630581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.630581 (E_RNA) where: Base-Base interactions energy: -474.358 where: short stacking energy: -194.190 Base-Backbone interact. energy: -1.016 local terms energy: -207.256460 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -46.556 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -522.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160123 (E_RNA) where: Base-Base interactions energy: -354.299 where: short stacking energy: -142.789 Base-Backbone interact. energy: -1.284 local terms energy: -166.576915 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -433.796424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.796424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.796424 (E_RNA) where: Base-Base interactions energy: -276.034 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.725 local terms energy: -157.037486 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -326.056410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.056410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.056410 (E_RNA) where: Base-Base interactions energy: -169.798 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.544 local terms energy: -155.714656 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -220.862368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.862368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.862368 (E_RNA) where: Base-Base interactions energy: -103.588 where: short stacking energy: -66.878 Base-Backbone interact. energy: 1.631 local terms energy: -118.905321 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -857.304328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.304328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.304328 (E_RNA) where: Base-Base interactions energy: -605.384 where: short stacking energy: -230.658 Base-Backbone interact. energy: -0.645 local terms energy: -251.275972 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -780.945483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.945483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.945483 (E_RNA) where: Base-Base interactions energy: -530.654 where: short stacking energy: -228.992 Base-Backbone interact. energy: -0.938 local terms energy: -249.352737 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -740.774019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.774019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.774019 (E_RNA) where: Base-Base interactions energy: -503.009 where: short stacking energy: -216.053 Base-Backbone interact. energy: 0.500 local terms energy: -238.265109 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -735.100149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.100149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.100149 (E_RNA) where: Base-Base interactions energy: -506.378 where: short stacking energy: -215.393 Base-Backbone interact. energy: -0.453 local terms energy: -228.269430 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -673.405648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.405648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.405648 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -190.744 Base-Backbone interact. energy: 2.588 local terms energy: -227.428818 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -642.595721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.595721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.595721 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -183.850 Base-Backbone interact. energy: -1.243 local terms energy: -187.661313 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -19.850 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -518.813684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813684 (E_RNA) where: Base-Base interactions energy: -339.075 where: short stacking energy: -141.342 Base-Backbone interact. energy: -1.966 local terms energy: -177.772224 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -32.823 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -346.715584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.715584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.715584 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -114.922 Base-Backbone interact. energy: 1.776 local terms energy: -159.758117 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -419.516352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.516352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.516352 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -125.929 Base-Backbone interact. energy: 1.615 local terms energy: -182.510987 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -207.891443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.891443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.891443 (E_RNA) where: Base-Base interactions energy: -78.696 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.039 local terms energy: -129.155752 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -854.822468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.822468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.822468 (E_RNA) where: Base-Base interactions energy: -596.770 where: short stacking energy: -245.688 Base-Backbone interact. energy: -0.981 local terms energy: -257.071534 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -777.006562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.006562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.006562 (E_RNA) where: Base-Base interactions energy: -531.862 where: short stacking energy: -229.392 Base-Backbone interact. energy: -0.251 local terms energy: -244.893536 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -760.832982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.832982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.832982 (E_RNA) where: Base-Base interactions energy: -512.056 where: short stacking energy: -217.348 Base-Backbone interact. energy: -1.440 local terms energy: -247.336732 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -700.669883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.669883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.669883 (E_RNA) where: Base-Base interactions energy: -482.848 where: short stacking energy: -214.083 Base-Backbone interact. energy: 1.191 local terms energy: -219.012769 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -666.905090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.905090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.905090 (E_RNA) where: Base-Base interactions energy: -467.137 where: short stacking energy: -192.033 Base-Backbone interact. energy: -1.399 local terms energy: -198.369255 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -629.969971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.969971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.969971 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -194.457 Base-Backbone interact. energy: -0.475 local terms energy: -188.488582 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -554.867617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.867617 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -172.625 Base-Backbone interact. energy: -1.384 local terms energy: -194.740993 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.711 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -343.735406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.735406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.735406 (E_RNA) where: Base-Base interactions energy: -170.243 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.628 local terms energy: -172.864143 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -337.090237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.090237 (E_RNA) where: Base-Base interactions energy: -198.679 where: short stacking energy: -88.980 Base-Backbone interact. energy: 0.702 local terms energy: -139.113131 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -219.899102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.899102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.899102 (E_RNA) where: Base-Base interactions energy: -77.835 where: short stacking energy: -54.298 Base-Backbone interact. energy: 0.159 local terms energy: -142.222881 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: 5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -859.479434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.479434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.479434 (E_RNA) where: Base-Base interactions energy: -617.156 where: short stacking energy: -257.255 Base-Backbone interact. energy: 2.632 local terms energy: -244.955632 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -72.610 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -778.121338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.121338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.121338 (E_RNA) where: Base-Base interactions energy: -523.025 where: short stacking energy: -243.233 Base-Backbone interact. energy: -0.216 local terms energy: -254.880472 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -757.821598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.821598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.821598 (E_RNA) where: Base-Base interactions energy: -524.652 where: short stacking energy: -227.929 Base-Backbone interact. energy: -0.038 local terms energy: -233.131083 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -710.097929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.097929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.097929 (E_RNA) where: Base-Base interactions energy: -475.344 where: short stacking energy: -224.090 Base-Backbone interact. energy: -1.503 local terms energy: -233.251568 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -656.603775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.603775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.603775 (E_RNA) where: Base-Base interactions energy: -452.891 where: short stacking energy: -197.959 Base-Backbone interact. energy: -1.015 local terms energy: -202.697564 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -55.658 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -634.318080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.318080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.318080 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -176.945 Base-Backbone interact. energy: -0.778 local terms energy: -197.336587 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -45.224 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -498.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330074 (E_RNA) where: Base-Base interactions energy: -320.731 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.885 local terms energy: -176.714356 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -380.579384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.579384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579384 (E_RNA) where: Base-Base interactions energy: -209.640 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.768 local terms energy: -170.171126 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -339.767774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.767774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.767774 (E_RNA) where: Base-Base interactions energy: -189.785 where: short stacking energy: -87.851 Base-Backbone interact. energy: 1.517 local terms energy: -151.500165 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -232.520405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.520405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.520405 (E_RNA) where: Base-Base interactions energy: -82.331 where: short stacking energy: -78.022 Base-Backbone interact. energy: -0.481 local terms energy: -149.708129 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -5.800 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: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -857.829990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.829990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.829990 (E_RNA) where: Base-Base interactions energy: -602.893 where: short stacking energy: -251.749 Base-Backbone interact. energy: 1.351 local terms energy: -256.287762 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -71.178 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -775.189671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.189671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.189671 (E_RNA) where: Base-Base interactions energy: -530.537 where: short stacking energy: -238.677 Base-Backbone interact. energy: -0.090 local terms energy: -244.562440 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -755.672481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.672481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.672481 (E_RNA) where: Base-Base interactions energy: -518.436 where: short stacking energy: -206.420 Base-Backbone interact. energy: -1.251 local terms energy: -235.985386 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -37.961 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -730.130511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.130511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.130511 (E_RNA) where: Base-Base interactions energy: -495.144 where: short stacking energy: -236.250 Base-Backbone interact. energy: -0.090 local terms energy: -234.896316 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -699.265733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.265733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.265733 (E_RNA) where: Base-Base interactions energy: -481.589 where: short stacking energy: -190.336 Base-Backbone interact. energy: -1.583 local terms energy: -216.093200 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -598.776505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.776505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776505 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.635 local terms energy: -184.669378 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -41.830 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: 78 Temperature: 1.200000 Total energy: -503.642247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642247 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -154.966 Base-Backbone interact. energy: -1.981 local terms energy: -177.049130 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -33.377 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -335.466267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.466267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.466267 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -94.085 Base-Backbone interact. energy: -1.977 local terms energy: -153.172794 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -12.478 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -317.596077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.596077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.596077 (E_RNA) where: Base-Base interactions energy: -171.474 where: short stacking energy: -103.490 Base-Backbone interact. energy: 1.122 local terms energy: -147.243947 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -5.061 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -198.124833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.124833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.124833 (E_RNA) where: Base-Base interactions energy: -77.531 where: short stacking energy: -63.137 Base-Backbone interact. energy: -0.716 local terms energy: -119.877640 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: 7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -852.350996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.350996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.350996 (E_RNA) where: Base-Base interactions energy: -599.898 where: short stacking energy: -245.797 Base-Backbone interact. energy: -0.528 local terms energy: -251.925084 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -771.044210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.044210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.044210 (E_RNA) where: Base-Base interactions energy: -532.373 where: short stacking energy: -232.021 Base-Backbone interact. energy: -1.277 local terms energy: -237.393491 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -65.463 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -763.840123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.840123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.840123 (E_RNA) where: Base-Base interactions energy: -518.288 where: short stacking energy: -217.647 Base-Backbone interact. energy: -0.283 local terms energy: -245.269103 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -725.739856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.739856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.739856 (E_RNA) where: Base-Base interactions energy: -494.930 where: short stacking energy: -221.962 Base-Backbone interact. energy: -1.025 local terms energy: -229.785198 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -69.656 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: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -680.342349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.342349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.342349 (E_RNA) where: Base-Base interactions energy: -478.419 where: short stacking energy: -191.772 Base-Backbone interact. energy: -1.530 local terms energy: -200.393325 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -631.870496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.870496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.870496 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -197.149 Base-Backbone interact. energy: -0.238 local terms energy: -192.748856 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -513.909022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.909022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.909022 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -138.274 Base-Backbone interact. energy: -1.085 local terms energy: -186.374540 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -27.823 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -354.068879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.068879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.068879 (E_RNA) where: Base-Base interactions energy: -192.938 where: short stacking energy: -105.698 Base-Backbone interact. energy: -0.732 local terms energy: -160.398467 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -354.485507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.485507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.485507 (E_RNA) where: Base-Base interactions energy: -182.951 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.937 local terms energy: -170.597180 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -204.129744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.129744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.129744 (E_RNA) where: Base-Base interactions energy: -70.417 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.307 local terms energy: -133.406472 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -859.713807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.713807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.713807 (E_RNA) where: Base-Base interactions energy: -604.379 where: short stacking energy: -240.993 Base-Backbone interact. energy: -0.309 local terms energy: -255.025472 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -70.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -765.297483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.297483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.297483 (E_RNA) where: Base-Base interactions energy: -534.558 where: short stacking energy: -214.108 Base-Backbone interact. energy: -1.608 local terms energy: -229.131354 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -59.812 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: 80 Temperature: 1.000000 Total energy: -752.269513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.269513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.269513 (E_RNA) where: Base-Base interactions energy: -514.406 where: short stacking energy: -223.445 Base-Backbone interact. energy: -0.591 local terms energy: -237.272351 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -62.555 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -698.757762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.757762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.757762 (E_RNA) where: Base-Base interactions energy: -483.858 where: short stacking energy: -217.001 Base-Backbone interact. energy: -1.584 local terms energy: -213.315713 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -627.473480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.473480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.473480 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -178.141 Base-Backbone interact. energy: -0.080 local terms energy: -208.016339 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -628.790869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.790869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.790869 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -197.794 Base-Backbone interact. energy: 1.277 local terms energy: -193.363639 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.589131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.589131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.589131 (E_RNA) where: Base-Base interactions energy: -332.951 where: short stacking energy: -138.867 Base-Backbone interact. energy: 0.287 local terms energy: -185.925184 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -380.272311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.272311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.272311 (E_RNA) where: Base-Base interactions energy: -221.756 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.918 local terms energy: -157.599029 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -10.652 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -345.952939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.952939 (E_RNA) where: Base-Base interactions energy: -172.355 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.405 local terms energy: -173.193677 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -218.752144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.752144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.752144 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.827 local terms energy: -131.257605 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -871.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.147664 (E_RNA) where: Base-Base interactions energy: -612.303 where: short stacking energy: -245.955 Base-Backbone interact. energy: 1.022 local terms energy: -259.867044 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -767.582907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.582907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.582907 (E_RNA) where: Base-Base interactions energy: -542.288 where: short stacking energy: -233.612 Base-Backbone interact. energy: -0.263 local terms energy: -225.031395 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -750.200845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.200845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.200845 (E_RNA) where: Base-Base interactions energy: -512.122 where: short stacking energy: -205.188 Base-Backbone interact. energy: 0.360 local terms energy: -238.439046 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -700.549796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.549796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.549796 (E_RNA) where: Base-Base interactions energy: -478.226 where: short stacking energy: -214.728 Base-Backbone interact. energy: -0.666 local terms energy: -221.657957 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -57.894 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -603.690068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690068 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -172.762 Base-Backbone interact. energy: 2.419 local terms energy: -191.336863 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -42.378 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -639.473934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.473934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.473934 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -189.811 Base-Backbone interact. energy: -0.420 local terms energy: -195.385105 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -531.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.133689 (E_RNA) where: Base-Base interactions energy: -350.599 where: short stacking energy: -147.975 Base-Backbone interact. energy: 0.232 local terms energy: -180.766862 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -359.666128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.666128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.666128 (E_RNA) where: Base-Base interactions energy: -206.405 where: short stacking energy: -99.204 Base-Backbone interact. energy: -1.060 local terms energy: -152.201203 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -8.944 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -356.334397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.334397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.334397 (E_RNA) where: Base-Base interactions energy: -202.447 where: short stacking energy: -92.017 Base-Backbone interact. energy: 0.807 local terms energy: -154.693735 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -11.907 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: 81 Temperature: 1.350000 Total energy: -212.529365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.529365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.529365 (E_RNA) where: Base-Base interactions energy: -100.852 where: short stacking energy: -87.859 Base-Backbone interact. energy: -1.723 local terms energy: -109.953861 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: 5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -861.237253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.237253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.237253 (E_RNA) where: Base-Base interactions energy: -599.480 where: short stacking energy: -234.842 Base-Backbone interact. energy: -1.641 local terms energy: -260.116331 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -787.092724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.092724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.092724 (E_RNA) where: Base-Base interactions energy: -530.496 where: short stacking energy: -233.818 Base-Backbone interact. energy: -0.908 local terms energy: -255.688700 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -68.655 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -751.850882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.850882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.850882 (E_RNA) where: Base-Base interactions energy: -534.341 where: short stacking energy: -224.519 Base-Backbone interact. energy: -0.796 local terms energy: -216.714036 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -57.286 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -701.733259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.733259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.733259 (E_RNA) where: Base-Base interactions energy: -480.423 where: short stacking energy: -217.182 Base-Backbone interact. energy: -0.703 local terms energy: -220.607736 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -657.268922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.268922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.268922 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -179.350 Base-Backbone interact. energy: -1.832 local terms energy: -207.269938 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -613.628646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.628646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.628646 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -187.626 Base-Backbone interact. energy: -1.094 local terms energy: -203.605215 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -506.959528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.959528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.959528 (E_RNA) where: Base-Base interactions energy: -330.766 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.914 local terms energy: -175.279755 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -30.363 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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -328.765814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.765814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.765814 (E_RNA) where: Base-Base interactions energy: -159.388 where: short stacking energy: -96.625 Base-Backbone interact. energy: 1.065 local terms energy: -170.442951 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -315.851996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851996 (E_RNA) where: Base-Base interactions energy: -194.501 where: short stacking energy: -98.527 Base-Backbone interact. energy: 2.435 local terms energy: -123.785677 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -233.243719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.243719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.243719 (E_RNA) where: Base-Base interactions energy: -92.488 where: short stacking energy: -58.832 Base-Backbone interact. energy: -1.179 local terms energy: -139.576668 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: 8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -853.248678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.248678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.248678 (E_RNA) where: Base-Base interactions energy: -602.415 where: short stacking energy: -237.283 Base-Backbone interact. energy: 1.121 local terms energy: -251.954876 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -68.202 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: 83 Temperature: 0.950000 Total energy: -778.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.703250 (E_RNA) where: Base-Base interactions energy: -537.483 where: short stacking energy: -228.155 Base-Backbone interact. energy: -1.522 local terms energy: -239.698800 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -65.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -753.944927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.944927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.944927 (E_RNA) where: Base-Base interactions energy: -523.769 where: short stacking energy: -229.141 Base-Backbone interact. energy: -0.944 local terms energy: -229.232852 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -67.479 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -696.190050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.190050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.190050 (E_RNA) where: Base-Base interactions energy: -485.072 where: short stacking energy: -208.280 Base-Backbone interact. energy: -0.890 local terms energy: -210.227378 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -683.050951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.050951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.050951 (E_RNA) where: Base-Base interactions energy: -483.513 where: short stacking energy: -208.200 Base-Backbone interact. energy: 1.144 local terms energy: -200.682795 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -51.605 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -593.444340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444340 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -151.359 Base-Backbone interact. energy: 3.293 local terms energy: -194.164581 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -552.931533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.931533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931533 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -173.470 Base-Backbone interact. energy: 1.473 local terms energy: -192.616120 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -345.646974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.646974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.646974 (E_RNA) where: Base-Base interactions energy: -187.639 where: short stacking energy: -96.606 Base-Backbone interact. energy: 0.468 local terms energy: -158.475801 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -10.999 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -322.632529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.632529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.632529 (E_RNA) where: Base-Base interactions energy: -165.639 where: short stacking energy: -102.206 Base-Backbone interact. energy: 0.257 local terms energy: -157.250282 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -267.189840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.189840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.189840 (E_RNA) where: Base-Base interactions energy: -134.134 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.417 local terms energy: -132.638751 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -866.795294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.795294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.795294 (E_RNA) where: Base-Base interactions energy: -616.801 where: short stacking energy: -256.150 Base-Backbone interact. energy: 0.897 local terms energy: -250.890703 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -767.146058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.146058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.146058 (E_RNA) where: Base-Base interactions energy: -532.217 where: short stacking energy: -232.249 Base-Backbone interact. energy: -0.713 local terms energy: -234.216025 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -714.319264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.319264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.319264 (E_RNA) where: Base-Base interactions energy: -476.854 where: short stacking energy: -213.529 Base-Backbone interact. energy: -0.481 local terms energy: -236.983749 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -739.164341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.164341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.164341 (E_RNA) where: Base-Base interactions energy: -521.072 where: short stacking energy: -227.575 Base-Backbone interact. energy: -0.199 local terms energy: -217.893670 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -674.694397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.694397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.694397 (E_RNA) where: Base-Base interactions energy: -479.621 where: short stacking energy: -182.625 Base-Backbone interact. energy: 0.532 local terms energy: -195.605444 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -40.250 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -628.137561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.137561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.137561 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.427 local terms energy: -208.506233 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -525.563947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.563947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563947 (E_RNA) where: Base-Base interactions energy: -344.451 where: short stacking energy: -145.410 Base-Backbone interact. energy: -1.436 local terms energy: -179.676125 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -335.812269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.812269 (E_RNA) where: Base-Base interactions energy: -192.174 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.228 local terms energy: -143.410870 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -311.564107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.564107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.564107 (E_RNA) where: Base-Base interactions energy: -156.401 where: short stacking energy: -90.228 Base-Backbone interact. energy: 1.217 local terms energy: -156.379531 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -201.191546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.191546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.191546 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -73.930 Base-Backbone interact. energy: 0.653 local terms energy: -127.675294 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -0.344 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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -854.311653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.311653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.311653 (E_RNA) where: Base-Base interactions energy: -607.273 where: short stacking energy: -244.703 Base-Backbone interact. energy: -1.237 local terms energy: -245.801481 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -69.104 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -738.575746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.575746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.575746 (E_RNA) where: Base-Base interactions energy: -501.519 where: short stacking energy: -229.719 Base-Backbone interact. energy: -0.615 local terms energy: -236.441076 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -752.252122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.252122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.252122 (E_RNA) where: Base-Base interactions energy: -525.894 where: short stacking energy: -208.492 Base-Backbone interact. energy: -1.779 local terms energy: -224.579106 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -766.876441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.876441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.876441 (E_RNA) where: Base-Base interactions energy: -547.756 where: short stacking energy: -240.873 Base-Backbone interact. energy: -0.587 local terms energy: -218.533344 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -666.546407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.546407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.546407 (E_RNA) where: Base-Base interactions energy: -457.288 where: short stacking energy: -182.757 Base-Backbone interact. energy: 0.327 local terms energy: -209.586099 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -46.558 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -630.765395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.765395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.765395 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -200.260 Base-Backbone interact. energy: -1.316 local terms energy: -198.658142 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -500.707877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.707877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.707877 (E_RNA) where: Base-Base interactions energy: -331.929 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.409 local terms energy: -168.369942 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -334.141647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.141647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.141647 (E_RNA) where: Base-Base interactions energy: -172.724 where: short stacking energy: -96.102 Base-Backbone interact. energy: 1.597 local terms energy: -163.014426 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -321.191600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.191600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.191600 (E_RNA) where: Base-Base interactions energy: -166.564 where: short stacking energy: -103.303 Base-Backbone interact. energy: -0.573 local terms energy: -154.054348 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -18.638 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: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -206.303411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.303411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.303411 (E_RNA) where: Base-Base interactions energy: -81.510 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.729 local terms energy: -124.064260 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: 0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -863.897854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.897854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.897854 (E_RNA) where: Base-Base interactions energy: -605.480 where: short stacking energy: -244.124 Base-Backbone interact. energy: -0.707 local terms energy: -257.711208 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -746.186994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.186994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.186994 (E_RNA) where: Base-Base interactions energy: -490.453 where: short stacking energy: -223.489 Base-Backbone interact. energy: -1.310 local terms energy: -254.423567 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -735.064493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.064493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.064493 (E_RNA) where: Base-Base interactions energy: -510.902 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.281 local terms energy: -223.881644 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -745.334440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.334440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.334440 (E_RNA) where: Base-Base interactions energy: -513.436 where: short stacking energy: -220.466 Base-Backbone interact. energy: -1.069 local terms energy: -230.830285 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -61.519 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -670.710257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.710257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.710257 (E_RNA) where: Base-Base interactions energy: -463.144 where: short stacking energy: -183.263 Base-Backbone interact. energy: -0.552 local terms energy: -207.014297 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -603.745602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745602 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -179.826 Base-Backbone interact. energy: -0.737 local terms energy: -206.972769 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -517.184385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.184385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.184385 (E_RNA) where: Base-Base interactions energy: -333.759 where: short stacking energy: -148.683 Base-Backbone interact. energy: -1.160 local terms energy: -182.265658 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -352.329154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.329154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.329154 (E_RNA) where: Base-Base interactions energy: -198.434 where: short stacking energy: -103.200 Base-Backbone interact. energy: 2.622 local terms energy: -156.517424 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -330.878988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.878988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.878988 (E_RNA) where: Base-Base interactions energy: -186.471 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.357 local terms energy: -144.051178 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -212.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.260243 (E_RNA) where: Base-Base interactions energy: -70.924 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.959 local terms energy: -140.376947 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -863.723339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.723339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.723339 (E_RNA) where: Base-Base interactions energy: -607.850 where: short stacking energy: -243.935 Base-Backbone interact. energy: 1.151 local terms energy: -257.024177 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -743.512670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.512670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.512670 (E_RNA) where: Base-Base interactions energy: -503.250 where: short stacking energy: -232.884 Base-Backbone interact. energy: -1.068 local terms energy: -239.195218 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -60.774 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -748.236516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.236516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.236516 (E_RNA) where: Base-Base interactions energy: -523.026 where: short stacking energy: -225.495 Base-Backbone interact. energy: 0.312 local terms energy: -225.522615 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -60.611 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -741.406963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.406963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.406963 (E_RNA) where: Base-Base interactions energy: -508.852 where: short stacking energy: -223.013 Base-Backbone interact. energy: 0.952 local terms energy: -233.507661 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -656.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.261333 (E_RNA) where: Base-Base interactions energy: -452.594 where: short stacking energy: -177.677 Base-Backbone interact. energy: 0.826 local terms energy: -204.493145 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -633.969443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.969443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.969443 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -196.774 Base-Backbone interact. energy: 1.698 local terms energy: -200.307336 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -487.876982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.876982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.876982 (E_RNA) where: Base-Base interactions energy: -321.094 where: short stacking energy: -143.726 Base-Backbone interact. energy: 1.555 local terms energy: -168.337181 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -378.121643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121643 (E_RNA) where: Base-Base interactions energy: -205.699 where: short stacking energy: -106.046 Base-Backbone interact. energy: -0.670 local terms energy: -171.752269 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -357.960413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.960413 (E_RNA) where: Base-Base interactions energy: -207.613 where: short stacking energy: -114.300 Base-Backbone interact. energy: -1.021 local terms energy: -149.327025 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -202.201364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.201364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.201364 (E_RNA) where: Base-Base interactions energy: -87.819 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.187 local terms energy: -114.195240 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: 9.135 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -872.891954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.891954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.891954 (E_RNA) where: Base-Base interactions energy: -615.999 where: short stacking energy: -250.016 Base-Backbone interact. energy: 0.018 local terms energy: -256.911412 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -757.386943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.386943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.386943 (E_RNA) where: Base-Base interactions energy: -517.948 where: short stacking energy: -233.905 Base-Backbone interact. energy: -0.818 local terms energy: -238.620646 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -758.170944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.170944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.170944 (E_RNA) where: Base-Base interactions energy: -515.089 where: short stacking energy: -219.648 Base-Backbone interact. energy: -1.954 local terms energy: -241.128143 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -719.408120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.408120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.408120 (E_RNA) where: Base-Base interactions energy: -492.874 where: short stacking energy: -213.851 Base-Backbone interact. energy: -0.211 local terms energy: -226.323533 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -54.148 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -675.395116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.395116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.395116 (E_RNA) where: Base-Base interactions energy: -455.596 where: short stacking energy: -190.724 Base-Backbone interact. energy: -2.053 local terms energy: -217.745638 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -631.450654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.450654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.450654 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -176.538 Base-Backbone interact. energy: -1.131 local terms energy: -185.293507 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -447.782159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.782159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.782159 (E_RNA) where: Base-Base interactions energy: -289.851 where: short stacking energy: -139.697 Base-Backbone interact. energy: 1.730 local terms energy: -159.661300 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -22.434 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -341.446043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.446043 (E_RNA) where: Base-Base interactions energy: -187.462 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.293 local terms energy: -153.691253 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -388.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.617213 (E_RNA) where: Base-Base interactions energy: -231.096 where: short stacking energy: -124.012 Base-Backbone interact. energy: -0.644 local terms energy: -156.877209 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -227.907518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.907518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.907518 (E_RNA) where: Base-Base interactions energy: -80.180 where: short stacking energy: -78.862 Base-Backbone interact. energy: 0.888 local terms energy: -148.615861 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -854.811183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.811183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.811183 (E_RNA) where: Base-Base interactions energy: -610.219 where: short stacking energy: -245.400 Base-Backbone interact. energy: -0.869 local terms energy: -243.722778 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -773.558432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.558432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.558432 (E_RNA) where: Base-Base interactions energy: -539.457 where: short stacking energy: -227.174 Base-Backbone interact. energy: 0.031 local terms energy: -234.131536 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -731.270647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.270647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.270647 (E_RNA) where: Base-Base interactions energy: -501.398 where: short stacking energy: -220.451 Base-Backbone interact. energy: -0.959 local terms energy: -228.913350 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -679.551831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.551831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.551831 (E_RNA) where: Base-Base interactions energy: -461.961 where: short stacking energy: -206.571 Base-Backbone interact. energy: -1.105 local terms energy: -216.485781 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -689.327534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.327534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.327534 (E_RNA) where: Base-Base interactions energy: -470.849 where: short stacking energy: -197.987 Base-Backbone interact. energy: -0.948 local terms energy: -217.529742 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -27.666 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -642.931521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.931521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.931521 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.006 local terms energy: -205.875716 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -438.850801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.850801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.850801 (E_RNA) where: Base-Base interactions energy: -256.240 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.798 local terms energy: -181.812862 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -417.462972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.462972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.462972 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -125.590 Base-Backbone interact. energy: -1.331 local terms energy: -172.189149 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -318.097416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097416 (E_RNA) where: Base-Base interactions energy: -184.422 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.894 local terms energy: -132.781295 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -201.388827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.388827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.388827 (E_RNA) where: Base-Base interactions energy: -70.998 where: short stacking energy: -41.300 Base-Backbone interact. energy: 0.289 local terms energy: -130.680157 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: 7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -857.274855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.274855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.274855 (E_RNA) where: Base-Base interactions energy: -608.258 where: short stacking energy: -259.096 Base-Backbone interact. energy: 0.113 local terms energy: -249.129397 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -71.002 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -770.411561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.411561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.411561 (E_RNA) where: Base-Base interactions energy: -544.725 where: short stacking energy: -236.202 Base-Backbone interact. energy: -0.616 local terms energy: -225.070757 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -726.356027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.356027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.356027 (E_RNA) where: Base-Base interactions energy: -495.873 where: short stacking energy: -216.481 Base-Backbone interact. energy: 0.217 local terms energy: -230.699838 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -59.179 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -686.857310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.857310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.857310 (E_RNA) where: Base-Base interactions energy: -477.870 where: short stacking energy: -207.811 Base-Backbone interact. energy: 0.154 local terms energy: -209.141654 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -707.855527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.855527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.855527 (E_RNA) where: Base-Base interactions energy: -486.658 where: short stacking energy: -213.417 Base-Backbone interact. energy: -0.259 local terms energy: -220.938255 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -636.203459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.203459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.203459 (E_RNA) where: Base-Base interactions energy: -458.054 where: short stacking energy: -180.112 Base-Backbone interact. energy: -1.985 local terms energy: -176.164069 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -465.452681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.452681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.452681 (E_RNA) where: Base-Base interactions energy: -283.683 where: short stacking energy: -129.941 Base-Backbone interact. energy: 2.607 local terms energy: -184.377050 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -391.007982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.007982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.007982 (E_RNA) where: Base-Base interactions energy: -224.638 where: short stacking energy: -107.895 Base-Backbone interact. energy: 0.255 local terms energy: -166.624653 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -28.417 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -300.333147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.333147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.333147 (E_RNA) where: Base-Base interactions energy: -179.661 where: short stacking energy: -104.760 Base-Backbone interact. energy: 0.624 local terms energy: -121.296265 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -9.526 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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -230.975239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.975239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.975239 (E_RNA) where: Base-Base interactions energy: -96.556 where: short stacking energy: -58.946 Base-Backbone interact. energy: 1.970 local terms energy: -136.389074 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -853.350375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.350375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.350375 (E_RNA) where: Base-Base interactions energy: -604.300 where: short stacking energy: -240.362 Base-Backbone interact. energy: 1.373 local terms energy: -250.423401 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -761.832161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.832161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.832161 (E_RNA) where: Base-Base interactions energy: -520.505 where: short stacking energy: -228.834 Base-Backbone interact. energy: -0.242 local terms energy: -241.085155 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -733.557374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.557374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.557374 (E_RNA) where: Base-Base interactions energy: -498.164 where: short stacking energy: -194.911 Base-Backbone interact. energy: -1.739 local terms energy: -233.654123 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -54.533 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -706.922757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.922757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.922757 (E_RNA) where: Base-Base interactions energy: -467.590 where: short stacking energy: -222.028 Base-Backbone interact. energy: -0.765 local terms energy: -238.567566 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -61.179 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -702.039274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.039274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.039274 (E_RNA) where: Base-Base interactions energy: -482.909 where: short stacking energy: -201.831 Base-Backbone interact. energy: -0.152 local terms energy: -218.977681 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -30.328 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -639.541389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.541389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.541389 (E_RNA) where: Base-Base interactions energy: -462.388 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.817 local terms energy: -176.336519 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -496.220337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.220337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220337 (E_RNA) where: Base-Base interactions energy: -322.646 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.418 local terms energy: -173.156336 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -37.255 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -349.636789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.636789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.636789 (E_RNA) where: Base-Base interactions energy: -211.115 where: short stacking energy: -100.945 Base-Backbone interact. energy: 1.298 local terms energy: -139.819423 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -389.452203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.452203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.452203 (E_RNA) where: Base-Base interactions energy: -241.655 where: short stacking energy: -111.090 Base-Backbone interact. energy: -1.012 local terms energy: -146.784918 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -224.009801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.009801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.009801 (E_RNA) where: Base-Base interactions energy: -72.317 where: short stacking energy: -62.817 Base-Backbone interact. energy: -0.601 local terms energy: -151.091595 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -841.147501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.147501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.147501 (E_RNA) where: Base-Base interactions energy: -592.444 where: short stacking energy: -248.520 Base-Backbone interact. energy: -0.306 local terms energy: -248.397505 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -71.198 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -783.459728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.459728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.459728 (E_RNA) where: Base-Base interactions energy: -547.862 where: short stacking energy: -234.966 Base-Backbone interact. energy: -0.843 local terms energy: -234.754589 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -737.210359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.210359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.210359 (E_RNA) where: Base-Base interactions energy: -508.399 where: short stacking energy: -226.659 Base-Backbone interact. energy: -0.172 local terms energy: -228.640090 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -61.668 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -712.065385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.065385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.065385 (E_RNA) where: Base-Base interactions energy: -487.166 where: short stacking energy: -218.029 Base-Backbone interact. energy: 0.507 local terms energy: -225.406139 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -692.724814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.724814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.724814 (E_RNA) where: Base-Base interactions energy: -471.994 where: short stacking energy: -189.112 Base-Backbone interact. energy: 1.622 local terms energy: -222.352783 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -37.157 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -684.737463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.737463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.737463 (E_RNA) where: Base-Base interactions energy: -464.887 where: short stacking energy: -198.821 Base-Backbone interact. energy: -0.781 local terms energy: -219.069286 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -500.552459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.552459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552459 (E_RNA) where: Base-Base interactions energy: -320.186 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.091 local terms energy: -180.274865 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -331.178160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.178160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.178160 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -114.268 Base-Backbone interact. energy: -1.657 local terms energy: -150.534726 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -18.790 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: 92 Temperature: 1.300000 Total energy: -334.210628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210628 (E_RNA) where: Base-Base interactions energy: -174.949 where: short stacking energy: -103.976 Base-Backbone interact. energy: -1.220 local terms energy: -158.041445 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -201.423399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.423399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.423399 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -51.724 Base-Backbone interact. energy: 0.330 local terms energy: -130.014987 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: 7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -843.251941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.251941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.251941 (E_RNA) where: Base-Base interactions energy: -582.731 where: short stacking energy: -240.701 Base-Backbone interact. energy: -0.942 local terms energy: -259.579139 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -777.392449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.392449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.392449 (E_RNA) where: Base-Base interactions energy: -530.390 where: short stacking energy: -219.358 Base-Backbone interact. energy: -0.669 local terms energy: -246.333412 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -63.508 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -735.592620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.592620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.592620 (E_RNA) where: Base-Base interactions energy: -481.548 where: short stacking energy: -208.410 Base-Backbone interact. energy: 1.016 local terms energy: -255.061222 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -701.191453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.191453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.191453 (E_RNA) where: Base-Base interactions energy: -454.168 where: short stacking energy: -199.956 Base-Backbone interact. energy: -0.719 local terms energy: -246.304511 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -683.226295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.226295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.226295 (E_RNA) where: Base-Base interactions energy: -467.896 where: short stacking energy: -190.851 Base-Backbone interact. energy: -0.332 local terms energy: -214.998236 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -667.262183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.262183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.262183 (E_RNA) where: Base-Base interactions energy: -467.180 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.549 local terms energy: -199.532845 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -46.309 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -495.499212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.499212 (E_RNA) where: Base-Base interactions energy: -305.861 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.018 local terms energy: -189.619760 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -356.774600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.774600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774600 (E_RNA) where: Base-Base interactions energy: -189.277 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.593 local terms energy: -166.904921 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -23.705 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -313.443176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.443176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.443176 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.796 local terms energy: -160.109020 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -201.983657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.983657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.983657 (E_RNA) where: Base-Base interactions energy: -81.724 where: short stacking energy: -61.791 Base-Backbone interact. energy: 0.755 local terms energy: -121.014415 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: 3.699 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -851.288845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.288845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.288845 (E_RNA) where: Base-Base interactions energy: -595.430 where: short stacking energy: -240.693 Base-Backbone interact. energy: 0.759 local terms energy: -256.617781 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -777.879953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.879953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.879953 (E_RNA) where: Base-Base interactions energy: -527.954 where: short stacking energy: -228.615 Base-Backbone interact. energy: -0.505 local terms energy: -249.420979 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -732.238911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.238911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.238911 (E_RNA) where: Base-Base interactions energy: -499.465 where: short stacking energy: -218.321 Base-Backbone interact. energy: -0.549 local terms energy: -232.224529 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -686.519877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.519877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.519877 (E_RNA) where: Base-Base interactions energy: -457.996 where: short stacking energy: -218.279 Base-Backbone interact. energy: -0.919 local terms energy: -227.604902 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -694.659387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.659387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.659387 (E_RNA) where: Base-Base interactions energy: -474.632 where: short stacking energy: -190.632 Base-Backbone interact. energy: -0.040 local terms energy: -219.987301 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -48.246 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -643.330117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.330117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.330117 (E_RNA) where: Base-Base interactions energy: -461.025 where: short stacking energy: -176.934 Base-Backbone interact. energy: -0.478 local terms energy: -181.827019 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -486.162442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.162442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.162442 (E_RNA) where: Base-Base interactions energy: -325.873 where: short stacking energy: -164.794 Base-Backbone interact. energy: -1.239 local terms energy: -159.050479 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -385.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.262824 (E_RNA) where: Base-Base interactions energy: -208.661 where: short stacking energy: -113.886 Base-Backbone interact. energy: -0.545 local terms energy: -176.057222 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -19.316 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -345.961216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.961216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.961216 (E_RNA) where: Base-Base interactions energy: -198.129 where: short stacking energy: -86.305 Base-Backbone interact. energy: -0.774 local terms energy: -147.057963 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -14.341 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -223.084093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.084093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.084093 (E_RNA) where: Base-Base interactions energy: -86.779 where: short stacking energy: -83.572 Base-Backbone interact. energy: 4.037 local terms energy: -140.341389 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -843.704245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.704245 (E_RNA) where: Base-Base interactions energy: -593.572 where: short stacking energy: -248.708 Base-Backbone interact. energy: -0.956 local terms energy: -249.176592 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -73.000 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -784.635520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.635520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.635520 (E_RNA) where: Base-Base interactions energy: -534.661 where: short stacking energy: -234.254 Base-Backbone interact. energy: -0.536 local terms energy: -249.438370 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -64.188 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -728.795050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.795050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.795050 (E_RNA) where: Base-Base interactions energy: -503.541 where: short stacking energy: -218.906 Base-Backbone interact. energy: -0.210 local terms energy: -225.044622 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -56.183 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: 95 Temperature: 1.050000 Total energy: -718.351911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.351911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.351911 (E_RNA) where: Base-Base interactions energy: -506.713 where: short stacking energy: -207.663 Base-Backbone interact. energy: 1.977 local terms energy: -213.615566 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -658.221099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.221099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.221099 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -195.017 Base-Backbone interact. energy: -0.470 local terms energy: -216.249859 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -33.417 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -657.075227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.075227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.075227 (E_RNA) where: Base-Base interactions energy: -447.148 where: short stacking energy: -193.182 Base-Backbone interact. energy: 1.186 local terms energy: -211.113558 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -445.047829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.047829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.047829 (E_RNA) where: Base-Base interactions energy: -271.685 where: short stacking energy: -134.759 Base-Backbone interact. energy: -1.186 local terms energy: -172.177402 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -380.607072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.607072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.607072 (E_RNA) where: Base-Base interactions energy: -227.937 where: short stacking energy: -104.671 Base-Backbone interact. energy: -1.012 local terms energy: -151.657379 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -12.864 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -335.408367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.408367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.408367 (E_RNA) where: Base-Base interactions energy: -194.036 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.905 local terms energy: -140.467680 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -210.657794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.657794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.657794 (E_RNA) where: Base-Base interactions energy: -80.810 where: short stacking energy: -60.316 Base-Backbone interact. energy: -1.399 local terms energy: -128.448610 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: 1.813 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -862.357955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.357955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.357955 (E_RNA) where: Base-Base interactions energy: -605.892 where: short stacking energy: -257.603 Base-Backbone interact. energy: 0.286 local terms energy: -256.752846 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -788.187246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.187246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.187246 (E_RNA) where: Base-Base interactions energy: -543.141 where: short stacking energy: -232.508 Base-Backbone interact. energy: -0.375 local terms energy: -244.670797 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -58.664 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -737.458404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.458404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.458404 (E_RNA) where: Base-Base interactions energy: -497.347 where: short stacking energy: -229.876 Base-Backbone interact. energy: -0.405 local terms energy: -239.706842 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -695.986092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.986092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.986092 (E_RNA) where: Base-Base interactions energy: -517.573 where: short stacking energy: -221.868 Base-Backbone interact. energy: -1.460 local terms energy: -176.953601 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -652.540697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.540697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.540697 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -197.681 Base-Backbone interact. energy: 1.152 local terms energy: -210.346453 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -668.682279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.682279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.682279 (E_RNA) where: Base-Base interactions energy: -461.250 where: short stacking energy: -185.169 Base-Backbone interact. energy: -0.006 local terms energy: -207.426646 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -462.782184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.782184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.782184 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.859 local terms energy: -190.800513 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -29.042 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: 96 Temperature: 1.250000 Total energy: -416.472479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.472479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.472479 (E_RNA) where: Base-Base interactions energy: -240.492 where: short stacking energy: -123.455 Base-Backbone interact. energy: -1.308 local terms energy: -174.673131 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -28.389 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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -358.303896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.303896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.303896 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -114.559 Base-Backbone interact. energy: 2.342 local terms energy: -140.006451 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -218.639219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.639219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.639219 (E_RNA) where: Base-Base interactions energy: -82.763 where: short stacking energy: -65.547 Base-Backbone interact. energy: -1.384 local terms energy: -134.492353 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: 0.474 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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -851.154294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.154294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.154294 (E_RNA) where: Base-Base interactions energy: -597.184 where: short stacking energy: -244.425 Base-Backbone interact. energy: -0.615 local terms energy: -253.354876 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -71.185 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -750.731664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.731664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.731664 (E_RNA) where: Base-Base interactions energy: -512.917 where: short stacking energy: -250.689 Base-Backbone interact. energy: -0.203 local terms energy: -237.612528 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -765.853385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.853385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.853385 (E_RNA) where: Base-Base interactions energy: -530.599 where: short stacking energy: -223.863 Base-Backbone interact. energy: -0.348 local terms energy: -234.905711 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -66.677 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -719.089489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.089489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.089489 (E_RNA) where: Base-Base interactions energy: -495.681 where: short stacking energy: -207.156 Base-Backbone interact. energy: -1.105 local terms energy: -222.303745 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -30.829 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -644.687183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.687183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.687183 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -199.572 Base-Backbone interact. energy: -1.183 local terms energy: -201.770710 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -55.674 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -658.191959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.191959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.191959 (E_RNA) where: Base-Base interactions energy: -461.179 where: short stacking energy: -176.511 Base-Backbone interact. energy: 1.084 local terms energy: -198.097281 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -29.280 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -482.499702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.499702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499702 (E_RNA) where: Base-Base interactions energy: -315.939 where: short stacking energy: -154.051 Base-Backbone interact. energy: 0.313 local terms energy: -166.873520 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -395.402799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.402799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.402799 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -116.515 Base-Backbone interact. energy: -1.210 local terms energy: -156.947609 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -388.312036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.312036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.312036 (E_RNA) where: Base-Base interactions energy: -221.167 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.090 local terms energy: -167.055468 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -241.536344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.536344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.536344 (E_RNA) where: Base-Base interactions energy: -101.044 where: short stacking energy: -78.205 Base-Backbone interact. energy: 2.325 local terms energy: -142.817484 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: 2.613 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: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -839.299058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.299058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.299058 (E_RNA) where: Base-Base interactions energy: -592.994 where: short stacking energy: -242.714 Base-Backbone interact. energy: 0.329 local terms energy: -246.634394 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -76.711 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -743.800116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.800116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.800116 (E_RNA) where: Base-Base interactions energy: -489.181 where: short stacking energy: -223.890 Base-Backbone interact. energy: -0.651 local terms energy: -253.968089 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -36.990 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -774.136444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.136444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.136444 (E_RNA) where: Base-Base interactions energy: -539.954 where: short stacking energy: -232.073 Base-Backbone interact. energy: -0.370 local terms energy: -233.812866 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -713.791412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.791412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.791412 (E_RNA) where: Base-Base interactions energy: -495.700 where: short stacking energy: -209.978 Base-Backbone interact. energy: -0.367 local terms energy: -217.725014 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -54.068 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -675.665031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.665031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.665031 (E_RNA) where: Base-Base interactions energy: -468.144 where: short stacking energy: -212.208 Base-Backbone interact. energy: -0.657 local terms energy: -206.863632 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -665.064224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.064224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.064224 (E_RNA) where: Base-Base interactions energy: -471.515 where: short stacking energy: -182.657 Base-Backbone interact. energy: -0.104 local terms energy: -193.445294 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -440.032846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.032846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.032846 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.260 local terms energy: -186.705409 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -32.982 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -404.449498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.449498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.449498 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -121.130 Base-Backbone interact. energy: -1.568 local terms energy: -158.509894 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -19.681 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -370.824143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.824143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.824143 (E_RNA) where: Base-Base interactions energy: -205.245 where: short stacking energy: -102.276 Base-Backbone interact. energy: -1.159 local terms energy: -164.419877 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -204.552000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.552000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.552000 (E_RNA) where: Base-Base interactions energy: -71.347 where: short stacking energy: -70.069 Base-Backbone interact. energy: -0.356 local terms energy: -132.849449 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -1.192 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: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -852.042081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.042081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.042081 (E_RNA) where: Base-Base interactions energy: -601.290 where: short stacking energy: -250.481 Base-Backbone interact. energy: 1.543 local terms energy: -252.295081 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -75.768 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: 99 Temperature: 0.950000 Total energy: -770.131901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.131901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.131901 (E_RNA) where: Base-Base interactions energy: -544.482 where: short stacking energy: -221.749 Base-Backbone interact. energy: -0.308 local terms energy: -225.342613 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -61.200 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -727.701529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.701529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.701529 (E_RNA) where: Base-Base interactions energy: -499.692 where: short stacking energy: -219.044 Base-Backbone interact. energy: -0.226 local terms energy: -227.783538 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -712.963028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.963028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.963028 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.173 local terms energy: -224.175951 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -686.330951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.330951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.330951 (E_RNA) where: Base-Base interactions energy: -465.490 where: short stacking energy: -206.517 Base-Backbone interact. energy: -1.551 local terms energy: -219.290043 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -54.556 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -666.335335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.335335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.335335 (E_RNA) where: Base-Base interactions energy: -468.573 where: short stacking energy: -186.813 Base-Backbone interact. energy: -1.595 local terms energy: -196.167863 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -41.556 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -451.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.036148 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.759 local terms energy: -188.332031 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -371.939447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939447 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -108.318 Base-Backbone interact. energy: 1.843 local terms energy: -158.717522 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -15.613 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: 99 Temperature: 1.300000 Total energy: -382.757871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.757871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.757871 (E_RNA) where: Base-Base interactions energy: -220.203 where: short stacking energy: -105.646 Base-Backbone interact. energy: -1.129 local terms energy: -161.426549 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -208.029068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.029068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.029068 (E_RNA) where: Base-Base interactions energy: -79.425 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.203 local terms energy: -128.401184 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -845.907698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.907698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.907698 (E_RNA) where: Base-Base interactions energy: -590.719 where: short stacking energy: -243.512 Base-Backbone interact. energy: -1.004 local terms energy: -254.184186 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -74.499 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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -780.302775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.302775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.302775 (E_RNA) where: Base-Base interactions energy: -547.076 where: short stacking energy: -231.406 Base-Backbone interact. energy: -0.112 local terms energy: -233.115021 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -726.287436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.287436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.287436 (E_RNA) where: Base-Base interactions energy: -494.420 where: short stacking energy: -211.342 Base-Backbone interact. energy: -0.148 local terms energy: -231.719459 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -25.820 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -734.174165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.174165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.174165 (E_RNA) where: Base-Base interactions energy: -503.717 where: short stacking energy: -220.518 Base-Backbone interact. energy: -0.985 local terms energy: -229.472157 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -669.329970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.329970 (E_RNA) where: Base-Base interactions energy: -462.179 where: short stacking energy: -184.299 Base-Backbone interact. energy: -0.286 local terms energy: -206.865097 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -639.198671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.198671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.198671 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -201.624 Base-Backbone interact. energy: -0.229 local terms energy: -204.179694 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -447.200275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.200275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.200275 (E_RNA) where: Base-Base interactions energy: -264.283 where: short stacking energy: -126.164 Base-Backbone interact. energy: 0.101 local terms energy: -183.018255 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -384.087957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.087957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.087957 (E_RNA) where: Base-Base interactions energy: -218.405 where: short stacking energy: -114.461 Base-Backbone interact. energy: 1.327 local terms energy: -167.010112 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -29.172 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -351.311357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.311357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.311357 (E_RNA) where: Base-Base interactions energy: -179.953 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.003 local terms energy: -171.354948 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -209.906468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.906468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.906468 (E_RNA) where: Base-Base interactions energy: -63.857 where: short stacking energy: -57.738 Base-Backbone interact. energy: -1.035 local terms energy: -145.014313 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -0.292 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -854.128014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.128014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.128014 (E_RNA) where: Base-Base interactions energy: -603.991 where: short stacking energy: -259.805 Base-Backbone interact. energy: 0.635 local terms energy: -250.772491 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -74.254 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -781.111058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.111058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.111058 (E_RNA) where: Base-Base interactions energy: -539.836 where: short stacking energy: -232.629 Base-Backbone interact. energy: -0.216 local terms energy: -241.059209 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -710.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.849885 (E_RNA) where: Base-Base interactions energy: -487.977 where: short stacking energy: -223.568 Base-Backbone interact. energy: -0.751 local terms energy: -222.122488 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -721.214797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.214797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.214797 (E_RNA) where: Base-Base interactions energy: -509.033 where: short stacking energy: -213.821 Base-Backbone interact. energy: -1.566 local terms energy: -210.616473 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -673.768618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.768618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.768618 (E_RNA) where: Base-Base interactions energy: -467.641 where: short stacking energy: -176.217 Base-Backbone interact. energy: -2.065 local terms energy: -204.062087 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -41.139 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -637.458780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.458780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.458780 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -198.693 Base-Backbone interact. energy: -0.960 local terms energy: -207.282414 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -474.668911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.668911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.668911 (E_RNA) where: Base-Base interactions energy: -287.672 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.048 local terms energy: -186.949093 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -349.688471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.688471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.688471 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.783 local terms energy: -149.059876 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -9.991 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -385.529117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.529117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.529117 (E_RNA) where: Base-Base interactions energy: -219.357 where: short stacking energy: -124.702 Base-Backbone interact. energy: 4.087 local terms energy: -170.259428 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -25.601 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -192.102650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.102650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.102650 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -54.290 Base-Backbone interact. energy: -0.147 local terms energy: -128.764276 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: 11.529 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -845.177600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.177600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.177600 (E_RNA) where: Base-Base interactions energy: -582.678 where: short stacking energy: -246.803 Base-Backbone interact. energy: -0.908 local terms energy: -261.591882 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -78.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -797.495278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.495278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.495278 (E_RNA) where: Base-Base interactions energy: -559.222 where: short stacking energy: -241.064 Base-Backbone interact. energy: -0.159 local terms energy: -238.114563 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -728.282958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.282958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.282958 (E_RNA) where: Base-Base interactions energy: -503.418 where: short stacking energy: -232.545 Base-Backbone interact. energy: -0.984 local terms energy: -223.880593 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -723.174384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.174384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.174384 (E_RNA) where: Base-Base interactions energy: -486.178 where: short stacking energy: -206.865 Base-Backbone interact. energy: 2.001 local terms energy: -238.997798 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -62.225 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -676.323193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.323193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.323193 (E_RNA) where: Base-Base interactions energy: -473.407 where: short stacking energy: -194.919 Base-Backbone interact. energy: 0.921 local terms energy: -203.837659 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -599.897612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897612 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -172.512 Base-Backbone interact. energy: -1.062 local terms energy: -191.393694 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -487.777381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.777381 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.236 local terms energy: -186.649048 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -33.855 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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -375.626631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626631 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -124.985 Base-Backbone interact. energy: 2.554 local terms energy: -149.953888 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -435.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.422483 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -127.564 Base-Backbone interact. energy: 3.349 local terms energy: -182.929533 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -225.004222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.004222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.004222 (E_RNA) where: Base-Base interactions energy: -86.560 where: short stacking energy: -66.514 Base-Backbone interact. energy: 2.098 local terms energy: -140.542374 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -837.797614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.797614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.797614 (E_RNA) where: Base-Base interactions energy: -594.110 where: short stacking energy: -238.682 Base-Backbone interact. energy: 2.918 local terms energy: -246.605642 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -747.990508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.990508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.990508 (E_RNA) where: Base-Base interactions energy: -504.845 where: short stacking energy: -227.661 Base-Backbone interact. energy: -1.240 local terms energy: -241.905157 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -760.782374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.782374 (E_RNA) where: Base-Base interactions energy: -521.221 where: short stacking energy: -213.672 Base-Backbone interact. energy: -0.335 local terms energy: -239.226091 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -61.598 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -716.128375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.128375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.128375 (E_RNA) where: Base-Base interactions energy: -509.915 where: short stacking energy: -220.197 Base-Backbone interact. energy: -0.530 local terms energy: -205.683672 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -665.059165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.059165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.059165 (E_RNA) where: Base-Base interactions energy: -463.655 where: short stacking energy: -194.744 Base-Backbone interact. energy: -1.449 local terms energy: -199.954872 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -52.111 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -562.702330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702330 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.846 local terms energy: -206.362603 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -499.718436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.718436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.718436 (E_RNA) where: Base-Base interactions energy: -302.234 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.313 local terms energy: -197.171288 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -32.111 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -430.764796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.764796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.764796 (E_RNA) where: Base-Base interactions energy: -253.632 where: short stacking energy: -119.965 Base-Backbone interact. energy: 0.261 local terms energy: -177.393689 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -332.613895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.613895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.613895 (E_RNA) where: Base-Base interactions energy: -175.162 where: short stacking energy: -92.896 Base-Backbone interact. energy: 0.492 local terms energy: -157.944488 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -201.326245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.326245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.326245 (E_RNA) where: Base-Base interactions energy: -70.146 where: short stacking energy: -61.731 Base-Backbone interact. energy: -1.251 local terms energy: -129.929376 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -833.584245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.584245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.584245 (E_RNA) where: Base-Base interactions energy: -581.511 where: short stacking energy: -231.270 Base-Backbone interact. energy: -1.151 local terms energy: -250.922602 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -745.546782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.546782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.546782 (E_RNA) where: Base-Base interactions energy: -518.396 where: short stacking energy: -236.012 Base-Backbone interact. energy: -0.654 local terms energy: -226.496696 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -63.450 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: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -760.888783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.888783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.888783 (E_RNA) where: Base-Base interactions energy: -517.027 where: short stacking energy: -210.673 Base-Backbone interact. energy: -1.035 local terms energy: -242.826894 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -742.592122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.592122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.592122 (E_RNA) where: Base-Base interactions energy: -511.034 where: short stacking energy: -223.391 Base-Backbone interact. energy: -1.939 local terms energy: -229.619215 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -657.539686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.539686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.539686 (E_RNA) where: Base-Base interactions energy: -459.707 where: short stacking energy: -190.456 Base-Backbone interact. energy: -0.435 local terms energy: -197.397628 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -56.076 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -540.511897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511897 (E_RNA) where: Base-Base interactions energy: -353.815 where: short stacking energy: -168.916 Base-Backbone interact. energy: -1.463 local terms energy: -185.233368 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -494.170954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.170954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.170954 (E_RNA) where: Base-Base interactions energy: -298.964 where: short stacking energy: -152.637 Base-Backbone interact. energy: 0.152 local terms energy: -195.359120 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -435.179373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.179373 (E_RNA) where: Base-Base interactions energy: -279.457 where: short stacking energy: -137.206 Base-Backbone interact. energy: -1.075 local terms energy: -154.647096 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -330.737082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.737082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.737082 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -107.841 Base-Backbone interact. energy: -1.077 local terms energy: -135.070557 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -206.468690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.468690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.468690 (E_RNA) where: Base-Base interactions energy: -83.662 where: short stacking energy: -74.486 Base-Backbone interact. energy: -1.130 local terms energy: -121.676760 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -836.059032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.059032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.059032 (E_RNA) where: Base-Base interactions energy: -589.405 where: short stacking energy: -240.892 Base-Backbone interact. energy: 0.503 local terms energy: -247.157592 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -758.064373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.064373 (E_RNA) where: Base-Base interactions energy: -512.523 where: short stacking energy: -229.448 Base-Backbone interact. energy: -0.373 local terms energy: -245.168342 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -754.321922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.321922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.321922 (E_RNA) where: Base-Base interactions energy: -512.689 where: short stacking energy: -216.430 Base-Backbone interact. energy: -0.941 local terms energy: -240.692387 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -63.845 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -736.651794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.651794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.651794 (E_RNA) where: Base-Base interactions energy: -514.440 where: short stacking energy: -211.504 Base-Backbone interact. energy: -3.129 local terms energy: -219.082942 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -655.609385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.609385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.609385 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -194.568 Base-Backbone interact. energy: -4.228 local terms energy: -207.140244 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -545.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.524887 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -160.942 Base-Backbone interact. energy: -1.532 local terms energy: -182.452365 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -446.790740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.790740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.790740 (E_RNA) where: Base-Base interactions energy: -268.363 where: short stacking energy: -128.706 Base-Backbone interact. energy: -1.490 local terms energy: -176.937727 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -344.853348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.853348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.853348 (E_RNA) where: Base-Base interactions energy: -178.007 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.913 local terms energy: -165.933629 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -15.035 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -380.787798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.787798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.787798 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -115.263 Base-Backbone interact. energy: 0.070 local terms energy: -142.856539 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -204.569339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.569339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.569339 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -68.209 Base-Backbone interact. energy: 1.349 local terms energy: -134.931544 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -868.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.577173 (E_RNA) where: Base-Base interactions energy: -616.089 where: short stacking energy: -252.583 Base-Backbone interact. energy: 2.168 local terms energy: -254.656701 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -68.082 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -734.413582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.413582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.413582 (E_RNA) where: Base-Base interactions energy: -507.517 where: short stacking energy: -236.889 Base-Backbone interact. energy: -1.098 local terms energy: -225.798746 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -754.972361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.972361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.972361 (E_RNA) where: Base-Base interactions energy: -544.268 where: short stacking energy: -216.895 Base-Backbone interact. energy: -0.553 local terms energy: -210.151483 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -60.499 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -740.246725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.246725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.246725 (E_RNA) where: Base-Base interactions energy: -495.976 where: short stacking energy: -206.891 Base-Backbone interact. energy: -1.077 local terms energy: -243.193747 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -63.150 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -687.955698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.955698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.955698 (E_RNA) where: Base-Base interactions energy: -473.557 where: short stacking energy: -194.741 Base-Backbone interact. energy: -1.817 local terms energy: -212.581737 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -51.066 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -566.012302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012302 (E_RNA) where: Base-Base interactions energy: -354.327 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.110 local terms energy: -211.575472 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -39.334 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -501.963831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963831 (E_RNA) where: Base-Base interactions energy: -307.037 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.695 local terms energy: -194.231722 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -41.883 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -358.147855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.147855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.147855 (E_RNA) where: Base-Base interactions energy: -214.064 where: short stacking energy: -124.330 Base-Backbone interact. energy: 0.898 local terms energy: -144.982335 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -366.175034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.175034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175034 (E_RNA) where: Base-Base interactions energy: -217.209 where: short stacking energy: -103.558 Base-Backbone interact. energy: 2.393 local terms energy: -151.359764 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -198.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.013960 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -69.533 Base-Backbone interact. energy: 1.787 local terms energy: -112.238664 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: 7.121 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -846.454340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.454340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.454340 (E_RNA) where: Base-Base interactions energy: -587.622 where: short stacking energy: -236.023 Base-Backbone interact. energy: -0.181 local terms energy: -258.651574 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -75.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -741.504149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.504149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.504149 (E_RNA) where: Base-Base interactions energy: -501.589 where: short stacking energy: -228.960 Base-Backbone interact. energy: -0.215 local terms energy: -239.699859 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -735.939264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.939264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.939264 (E_RNA) where: Base-Base interactions energy: -507.875 where: short stacking energy: -220.633 Base-Backbone interact. energy: -1.171 local terms energy: -226.893904 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -26.524 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -732.767771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.767771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.767771 (E_RNA) where: Base-Base interactions energy: -513.233 where: short stacking energy: -215.578 Base-Backbone interact. energy: -0.647 local terms energy: -218.887517 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -688.057916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.057916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.057916 (E_RNA) where: Base-Base interactions energy: -487.138 where: short stacking energy: -218.844 Base-Backbone interact. energy: -1.413 local terms energy: -199.507228 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -59.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -594.979919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.979919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979919 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -193.912 Base-Backbone interact. energy: -0.873 local terms energy: -211.537156 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -50.078 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -483.416589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.416589 (E_RNA) where: Base-Base interactions energy: -300.693 where: short stacking energy: -143.604 Base-Backbone interact. energy: -1.771 local terms energy: -180.952090 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -366.016048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.016048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.016048 (E_RNA) where: Base-Base interactions energy: -199.345 where: short stacking energy: -111.694 Base-Backbone interact. energy: -1.142 local terms energy: -165.529045 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -33.654 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -353.495377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.495377 (E_RNA) where: Base-Base interactions energy: -198.135 where: short stacking energy: -107.936 Base-Backbone interact. energy: 0.095 local terms energy: -155.454483 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -198.805652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.805652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.805652 (E_RNA) where: Base-Base interactions energy: -85.117 where: short stacking energy: -57.976 Base-Backbone interact. energy: 0.250 local terms energy: -113.938686 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -855.554062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.554062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.554062 (E_RNA) where: Base-Base interactions energy: -602.707 where: short stacking energy: -246.535 Base-Backbone interact. energy: -0.905 local terms energy: -251.941575 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -75.764 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -742.058962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.058962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.058962 (E_RNA) where: Base-Base interactions energy: -501.224 where: short stacking energy: -229.475 Base-Backbone interact. energy: -0.803 local terms energy: -240.031909 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -64.211 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -737.767087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.767087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.767087 (E_RNA) where: Base-Base interactions energy: -504.675 where: short stacking energy: -211.338 Base-Backbone interact. energy: -1.182 local terms energy: -231.910048 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -723.839659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.839659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.839659 (E_RNA) where: Base-Base interactions energy: -516.576 where: short stacking energy: -232.833 Base-Backbone interact. energy: -1.476 local terms energy: -205.788122 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -697.341418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.341418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.341418 (E_RNA) where: Base-Base interactions energy: -477.096 where: short stacking energy: -195.260 Base-Backbone interact. energy: -1.142 local terms energy: -219.103181 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -562.812905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812905 (E_RNA) where: Base-Base interactions energy: -350.384 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.594 local terms energy: -211.834025 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -533.821990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821990 (E_RNA) where: Base-Base interactions energy: -340.024 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.037 local terms energy: -193.760917 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -356.379170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379170 (E_RNA) where: Base-Base interactions energy: -198.408 where: short stacking energy: -110.356 Base-Backbone interact. energy: -0.549 local terms energy: -157.421266 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -346.277964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.277964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277964 (E_RNA) where: Base-Base interactions energy: -206.711 where: short stacking energy: -106.364 Base-Backbone interact. energy: -1.331 local terms energy: -138.236219 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -222.407357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.407357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.407357 (E_RNA) where: Base-Base interactions energy: -98.084 where: short stacking energy: -67.570 Base-Backbone interact. energy: 4.018 local terms energy: -128.341385 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: 3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -832.051633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.051633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.051633 (E_RNA) where: Base-Base interactions energy: -577.054 where: short stacking energy: -243.706 Base-Backbone interact. energy: -1.564 local terms energy: -253.433426 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -765.113772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.113772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.113772 (E_RNA) where: Base-Base interactions energy: -523.874 where: short stacking energy: -237.898 Base-Backbone interact. energy: -0.137 local terms energy: -241.102983 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -63.578 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -744.336933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.336933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.336933 (E_RNA) where: Base-Base interactions energy: -517.435 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.251 local terms energy: -226.650958 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -64.717 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: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -739.650211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.650211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.650211 (E_RNA) where: Base-Base interactions energy: -514.718 where: short stacking energy: -209.307 Base-Backbone interact. energy: 1.173 local terms energy: -226.105781 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -661.267805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.267805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.267805 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -193.038 Base-Backbone interact. energy: -1.170 local terms energy: -196.883504 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -51.205 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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -562.158548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.158548 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.459 local terms energy: -201.568616 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -37.915 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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -535.950744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.950744 (E_RNA) where: Base-Base interactions energy: -339.186 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.468 local terms energy: -196.296859 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -33.003 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -384.841452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.841452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.841452 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.536 local terms energy: -149.062715 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -325.836163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.836163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.836163 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.005 local terms energy: -148.465137 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -219.664266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.664266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.664266 (E_RNA) where: Base-Base interactions energy: -80.046 where: short stacking energy: -68.160 Base-Backbone interact. energy: 1.606 local terms energy: -141.224238 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -852.492474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.492474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.492474 (E_RNA) where: Base-Base interactions energy: -597.224 where: short stacking energy: -238.495 Base-Backbone interact. energy: -0.477 local terms energy: -254.791340 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -69.315 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -774.661176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.661176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.661176 (E_RNA) where: Base-Base interactions energy: -531.530 where: short stacking energy: -237.411 Base-Backbone interact. energy: -1.097 local terms energy: -242.034388 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -36.244 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -756.949238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.949238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.949238 (E_RNA) where: Base-Base interactions energy: -522.146 where: short stacking energy: -222.712 Base-Backbone interact. energy: -0.461 local terms energy: -234.342189 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -725.158250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.158250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.158250 (E_RNA) where: Base-Base interactions energy: -508.284 where: short stacking energy: -219.530 Base-Backbone interact. energy: 0.084 local terms energy: -216.958434 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -28.258 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -667.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.313397 (E_RNA) where: Base-Base interactions energy: -448.311 where: short stacking energy: -188.179 Base-Backbone interact. energy: -1.974 local terms energy: -217.028033 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -47.661 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -554.222034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222034 (E_RNA) where: Base-Base interactions energy: -345.958 where: short stacking energy: -161.056 Base-Backbone interact. energy: -1.276 local terms energy: -206.987498 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -38.769 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -551.493854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493854 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -172.388 Base-Backbone interact. energy: 0.035 local terms energy: -202.196466 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -44.428 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: 110 Temperature: 1.250000 Total energy: -364.365423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.365423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.365423 (E_RNA) where: Base-Base interactions energy: -205.405 where: short stacking energy: -111.212 Base-Backbone interact. energy: -1.384 local terms energy: -157.576351 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -303.282145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.282145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.282145 (E_RNA) where: Base-Base interactions energy: -156.597 where: short stacking energy: -84.738 Base-Backbone interact. energy: -0.349 local terms energy: -146.336388 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -9.339 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -221.725315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.725315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.725315 (E_RNA) where: Base-Base interactions energy: -75.773 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.374 local terms energy: -145.578967 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: 5.339 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -857.651215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.651215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.651215 (E_RNA) where: Base-Base interactions energy: -606.859 where: short stacking energy: -256.040 Base-Backbone interact. energy: -1.037 local terms energy: -249.755094 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -74.941 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -789.196313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.196313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.196313 (E_RNA) where: Base-Base interactions energy: -557.965 where: short stacking energy: -231.002 Base-Backbone interact. energy: -1.136 local terms energy: -230.095340 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -744.509547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.509547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.509547 (E_RNA) where: Base-Base interactions energy: -518.240 where: short stacking energy: -224.089 Base-Backbone interact. energy: -0.907 local terms energy: -225.362414 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -62.783 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -753.355035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.355035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.355035 (E_RNA) where: Base-Base interactions energy: -514.627 where: short stacking energy: -231.887 Base-Backbone interact. energy: -0.295 local terms energy: -238.432793 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -656.279090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.279090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.279090 (E_RNA) where: Base-Base interactions energy: -460.728 where: short stacking energy: -194.879 Base-Backbone interact. energy: -0.257 local terms energy: -195.293967 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.185 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -573.050701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050701 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.994 local terms energy: -215.345246 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -538.915435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.915435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.915435 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -154.610 Base-Backbone interact. energy: 3.871 local terms energy: -190.361721 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -19.887 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -330.511487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.511487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.511487 (E_RNA) where: Base-Base interactions energy: -165.017 where: short stacking energy: -104.244 Base-Backbone interact. energy: -1.221 local terms energy: -164.272865 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -365.501460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.501460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.501460 (E_RNA) where: Base-Base interactions energy: -204.382 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.283 local terms energy: -160.836959 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -220.073727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.073727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.073727 (E_RNA) where: Base-Base interactions energy: -99.908 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.445 local terms energy: -119.719907 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -858.153644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.153644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.153644 (E_RNA) where: Base-Base interactions energy: -603.966 where: short stacking energy: -257.199 Base-Backbone interact. energy: 0.257 local terms energy: -254.444802 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -777.070631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.070631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.070631 (E_RNA) where: Base-Base interactions energy: -549.460 where: short stacking energy: -229.851 Base-Backbone interact. energy: -0.237 local terms energy: -227.373979 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -36.007 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -748.029064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.029064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.029064 (E_RNA) where: Base-Base interactions energy: -517.123 where: short stacking energy: -227.445 Base-Backbone interact. energy: -1.269 local terms energy: -229.637201 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -701.469679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.469679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.469679 (E_RNA) where: Base-Base interactions energy: -479.202 where: short stacking energy: -207.082 Base-Backbone interact. energy: -0.298 local terms energy: -221.969772 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -635.167293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.167293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.167293 (E_RNA) where: Base-Base interactions energy: -449.303 where: short stacking energy: -185.090 Base-Backbone interact. energy: -2.474 local terms energy: -183.390389 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -19.007 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -568.839158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839158 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -155.497 Base-Backbone interact. energy: -2.374 local terms energy: -197.108504 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -41.905 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -563.207836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.207836 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -170.760 Base-Backbone interact. energy: 1.455 local terms energy: -185.333748 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -41.439 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -339.632128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.632128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.632128 (E_RNA) where: Base-Base interactions energy: -173.570 where: short stacking energy: -99.329 Base-Backbone interact. energy: -0.689 local terms energy: -165.373083 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -9.973 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -326.795277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.795277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.795277 (E_RNA) where: Base-Base interactions energy: -160.269 where: short stacking energy: -94.485 Base-Backbone interact. energy: -0.610 local terms energy: -165.917036 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -18.804 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -217.835713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.835713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.835713 (E_RNA) where: Base-Base interactions energy: -87.232 where: short stacking energy: -78.430 Base-Backbone interact. energy: -1.114 local terms energy: -129.489273 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -843.143558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.143558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.143558 (E_RNA) where: Base-Base interactions energy: -613.284 where: short stacking energy: -250.376 Base-Backbone interact. energy: -0.596 local terms energy: -229.263669 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -69.185 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: 113 Temperature: 0.950000 Total energy: -776.218713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.218713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.218713 (E_RNA) where: Base-Base interactions energy: -545.853 where: short stacking energy: -228.188 Base-Backbone interact. energy: -0.661 local terms energy: -229.704669 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -743.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.766085 (E_RNA) where: Base-Base interactions energy: -527.354 where: short stacking energy: -240.980 Base-Backbone interact. energy: -0.232 local terms energy: -216.179982 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -66.506 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -695.402744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.402744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.402744 (E_RNA) where: Base-Base interactions energy: -481.325 where: short stacking energy: -189.748 Base-Backbone interact. energy: -0.692 local terms energy: -213.386051 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -56.239 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -697.151035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.151035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.151035 (E_RNA) where: Base-Base interactions energy: -474.276 where: short stacking energy: -195.619 Base-Backbone interact. energy: -1.080 local terms energy: -221.795228 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -583.313497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313497 (E_RNA) where: Base-Base interactions energy: -387.749 where: short stacking energy: -167.931 Base-Backbone interact. energy: 1.875 local terms energy: -197.439476 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -614.079387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.079387 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -175.389 Base-Backbone interact. energy: -1.328 local terms energy: -209.514716 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -352.753909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.753909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.753909 (E_RNA) where: Base-Base interactions energy: -197.951 where: short stacking energy: -110.794 Base-Backbone interact. energy: 1.295 local terms energy: -156.097530 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -13.337 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -355.512774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.512774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.512774 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -109.380 Base-Backbone interact. energy: 1.495 local terms energy: -141.929604 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -200.490067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.490067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.490067 (E_RNA) where: Base-Base interactions energy: -62.633 where: short stacking energy: -58.669 Base-Backbone interact. energy: 0.315 local terms energy: -138.172118 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -30.371 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -850.816887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.816887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.816887 (E_RNA) where: Base-Base interactions energy: -592.686 where: short stacking energy: -240.795 Base-Backbone interact. energy: -1.260 local terms energy: -256.870489 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -73.219 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -767.757410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.757410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.757410 (E_RNA) where: Base-Base interactions energy: -537.151 where: short stacking energy: -230.995 Base-Backbone interact. energy: -1.298 local terms energy: -229.308278 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -38.627 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -715.816324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.816324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.816324 (E_RNA) where: Base-Base interactions energy: -482.022 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.645 local terms energy: -233.149022 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -723.140414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.140414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.140414 (E_RNA) where: Base-Base interactions energy: -501.388 where: short stacking energy: -210.019 Base-Backbone interact. energy: -0.560 local terms energy: -221.192725 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -720.226813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.226813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.226813 (E_RNA) where: Base-Base interactions energy: -503.412 where: short stacking energy: -198.810 Base-Backbone interact. energy: -2.406 local terms energy: -214.408972 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -571.666361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.666361 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -176.731 Base-Backbone interact. energy: 1.464 local terms energy: -202.559873 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -29.247 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -626.569148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.569148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.569148 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -186.204 Base-Backbone interact. energy: -0.606 local terms energy: -211.405276 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -342.576004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.576004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.576004 (E_RNA) where: Base-Base interactions energy: -195.238 where: short stacking energy: -117.867 Base-Backbone interact. energy: 0.104 local terms energy: -147.441840 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -330.590376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.590376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.590376 (E_RNA) where: Base-Base interactions energy: -173.999 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.434 local terms energy: -156.157220 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -199.810228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.810228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.810228 (E_RNA) where: Base-Base interactions energy: -74.244 where: short stacking energy: -67.356 Base-Backbone interact. energy: -1.974 local terms energy: -123.592319 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: 10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -854.057922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.057922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.057922 (E_RNA) where: Base-Base interactions energy: -596.215 where: short stacking energy: -242.947 Base-Backbone interact. energy: 0.405 local terms energy: -258.247338 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -73.356 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -775.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.829064 (E_RNA) where: Base-Base interactions energy: -545.115 where: short stacking energy: -225.313 Base-Backbone interact. energy: -1.149 local terms energy: -229.565345 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -717.611067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.611067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.611067 (E_RNA) where: Base-Base interactions energy: -487.149 where: short stacking energy: -206.511 Base-Backbone interact. energy: -0.215 local terms energy: -230.246506 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -715.999164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.999164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.999164 (E_RNA) where: Base-Base interactions energy: -489.935 where: short stacking energy: -219.708 Base-Backbone interact. energy: -0.080 local terms energy: -225.984287 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -33.099 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -673.443012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.443012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.443012 (E_RNA) where: Base-Base interactions energy: -461.803 where: short stacking energy: -185.420 Base-Backbone interact. energy: -0.443 local terms energy: -211.196875 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -52.234 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -645.531879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.531879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.531879 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -195.182 Base-Backbone interact. energy: -0.895 local terms energy: -208.643087 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -544.277521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277521 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -167.662 Base-Backbone interact. energy: -1.211 local terms energy: -171.852193 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -41.791 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -422.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.315584 (E_RNA) where: Base-Base interactions energy: -251.847 where: short stacking energy: -136.346 Base-Backbone interact. energy: 5.553 local terms energy: -176.022064 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -32.875 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -333.264836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.264836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.264836 (E_RNA) where: Base-Base interactions energy: -181.800 where: short stacking energy: -107.782 Base-Backbone interact. energy: -1.650 local terms energy: -149.814449 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -17.414 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -216.895157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.895157 (E_RNA) where: Base-Base interactions energy: -84.873 where: short stacking energy: -67.862 Base-Backbone interact. energy: 3.036 local terms energy: -135.058352 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -3.792 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -870.710565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.710565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.710565 (E_RNA) where: Base-Base interactions energy: -599.548 where: short stacking energy: -253.140 Base-Backbone interact. energy: -0.679 local terms energy: -270.483365 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -76.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -807.559409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.559409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.559409 (E_RNA) where: Base-Base interactions energy: -565.113 where: short stacking energy: -231.407 Base-Backbone interact. energy: -1.573 local terms energy: -240.873347 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -64.096 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -734.348214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.348214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.348214 (E_RNA) where: Base-Base interactions energy: -507.529 where: short stacking energy: -231.350 Base-Backbone interact. energy: -1.099 local terms energy: -225.719694 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -34.340 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -752.893118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.893118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.893118 (E_RNA) where: Base-Base interactions energy: -510.093 where: short stacking energy: -225.450 Base-Backbone interact. energy: 0.041 local terms energy: -242.841594 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -689.493181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.493181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.493181 (E_RNA) where: Base-Base interactions energy: -480.493 where: short stacking energy: -196.890 Base-Backbone interact. energy: -0.299 local terms energy: -208.700965 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -53.568 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -628.664322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.664322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.664322 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -186.983 Base-Backbone interact. energy: -0.794 local terms energy: -209.878800 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -42.395 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -429.373612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.373612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.373612 (E_RNA) where: Base-Base interactions energy: -245.392 where: short stacking energy: -121.619 Base-Backbone interact. energy: -1.213 local terms energy: -182.769378 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -502.532916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.532916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.532916 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.719 local terms energy: -177.748710 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -318.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.895731 (E_RNA) where: Base-Base interactions energy: -168.592 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.090 local terms energy: -150.213494 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -206.126321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.126321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.126321 (E_RNA) where: Base-Base interactions energy: -73.617 where: short stacking energy: -60.882 Base-Backbone interact. energy: 1.593 local terms energy: -134.101912 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -4.567 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -860.697349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.697349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.697349 (E_RNA) where: Base-Base interactions energy: -599.661 where: short stacking energy: -255.083 Base-Backbone interact. energy: -1.278 local terms energy: -259.758588 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -74.618 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: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -803.049486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.049486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.049486 (E_RNA) where: Base-Base interactions energy: -561.230 where: short stacking energy: -229.265 Base-Backbone interact. energy: -2.110 local terms energy: -239.709190 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -750.419797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.419797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.419797 (E_RNA) where: Base-Base interactions energy: -513.529 where: short stacking energy: -229.823 Base-Backbone interact. energy: 0.534 local terms energy: -237.425275 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -754.491053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.491053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.491053 (E_RNA) where: Base-Base interactions energy: -513.055 where: short stacking energy: -219.134 Base-Backbone interact. energy: -0.438 local terms energy: -240.997798 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -704.483302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.483302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.483302 (E_RNA) where: Base-Base interactions energy: -481.655 where: short stacking energy: -211.228 Base-Backbone interact. energy: -1.883 local terms energy: -220.944471 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -55.623 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -620.922512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.922512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.922512 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -182.216 Base-Backbone interact. energy: 0.260 local terms energy: -190.091740 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -407.321903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.321903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.321903 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -119.129 Base-Backbone interact. energy: 0.059 local terms energy: -176.575530 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -337.614722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.614722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.614722 (E_RNA) where: Base-Base interactions energy: -165.367 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.732 local terms energy: -171.515276 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -15.795 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -420.172288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.172288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.172288 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -120.662 Base-Backbone interact. energy: -1.303 local terms energy: -154.978522 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -226.628520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.628520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.628520 (E_RNA) where: Base-Base interactions energy: -82.264 where: short stacking energy: -48.446 Base-Backbone interact. energy: -1.169 local terms energy: -143.195608 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -819.461113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.461113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.461113 (E_RNA) where: Base-Base interactions energy: -578.263 where: short stacking energy: -233.357 Base-Backbone interact. energy: 0.719 local terms energy: -241.917903 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -65.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -836.357897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.357897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.357897 (E_RNA) where: Base-Base interactions energy: -586.521 where: short stacking energy: -238.968 Base-Backbone interact. energy: -0.464 local terms energy: -249.373167 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -72.184 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -759.536375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.536375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.536375 (E_RNA) where: Base-Base interactions energy: -525.061 where: short stacking energy: -227.904 Base-Backbone interact. energy: 1.326 local terms energy: -235.801993 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -735.278595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.278595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.278595 (E_RNA) where: Base-Base interactions energy: -507.415 where: short stacking energy: -222.482 Base-Backbone interact. energy: -1.205 local terms energy: -226.658533 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -66.898 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -676.175033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.175033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.175033 (E_RNA) where: Base-Base interactions energy: -459.548 where: short stacking energy: -188.254 Base-Backbone interact. energy: 0.352 local terms energy: -216.979440 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -633.476766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.476766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.476766 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -189.881 Base-Backbone interact. energy: 0.054 local terms energy: -208.724128 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -390.808977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.808977 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -114.771 Base-Backbone interact. energy: 0.601 local terms energy: -156.229009 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -329.662182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.662182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.662182 (E_RNA) where: Base-Base interactions energy: -174.823 where: short stacking energy: -102.507 Base-Backbone interact. energy: -1.482 local terms energy: -153.356859 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -317.443873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.443873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.443873 (E_RNA) where: Base-Base interactions energy: -175.670 where: short stacking energy: -106.841 Base-Backbone interact. energy: 0.495 local terms energy: -142.269361 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -209.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.899537 (E_RNA) where: Base-Base interactions energy: -87.612 where: short stacking energy: -70.154 Base-Backbone interact. energy: 0.142 local terms energy: -122.429269 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: 5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -806.174281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.174281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.174281 (E_RNA) where: Base-Base interactions energy: -561.956 where: short stacking energy: -231.892 Base-Backbone interact. energy: -1.095 local terms energy: -243.123328 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -826.883515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.883515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.883515 (E_RNA) where: Base-Base interactions energy: -574.396 where: short stacking energy: -241.529 Base-Backbone interact. energy: -0.162 local terms energy: -252.325944 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -70.014 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -794.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.936025 (E_RNA) where: Base-Base interactions energy: -553.668 where: short stacking energy: -259.743 Base-Backbone interact. energy: 1.577 local terms energy: -242.844695 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -735.075313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.075313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.075313 (E_RNA) where: Base-Base interactions energy: -512.071 where: short stacking energy: -225.055 Base-Backbone interact. energy: -0.379 local terms energy: -222.625208 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -651.722146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.722146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.722146 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.502 local terms energy: -211.603006 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -45.717 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -606.719362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719362 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.772 local terms energy: -208.705842 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -27.442 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -472.316177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.316177 (E_RNA) where: Base-Base interactions energy: -295.760 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.385 local terms energy: -176.170909 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -331.865773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.865773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865773 (E_RNA) where: Base-Base interactions energy: -162.459 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.603 local terms energy: -168.803499 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -14.454 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -325.962307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.962307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962307 (E_RNA) where: Base-Base interactions energy: -158.057 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.214 local terms energy: -167.691651 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -14.507 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: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -214.701898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.701898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.701898 (E_RNA) where: Base-Base interactions energy: -86.614 where: short stacking energy: -74.079 Base-Backbone interact. energy: 2.154 local terms energy: -130.241896 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: 4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -839.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.885031 (E_RNA) where: Base-Base interactions energy: -582.640 where: short stacking energy: -246.317 Base-Backbone interact. energy: -1.236 local terms energy: -256.008666 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -70.054 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -814.621865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.621865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.621865 (E_RNA) where: Base-Base interactions energy: -578.283 where: short stacking energy: -239.979 Base-Backbone interact. energy: -0.243 local terms energy: -236.095939 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -74.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -721.966107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.966107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.966107 (E_RNA) where: Base-Base interactions energy: -493.852 where: short stacking energy: -224.175 Base-Backbone interact. energy: -1.605 local terms energy: -226.508450 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -62.088 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -758.140882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.140882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.140882 (E_RNA) where: Base-Base interactions energy: -515.024 where: short stacking energy: -230.524 Base-Backbone interact. energy: -0.208 local terms energy: -242.908813 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -68.523 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -664.946130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.946130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.946130 (E_RNA) where: Base-Base interactions energy: -456.053 where: short stacking energy: -197.356 Base-Backbone interact. energy: -0.360 local terms energy: -208.533106 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -628.256676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.256676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.256676 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -184.783 Base-Backbone interact. energy: -0.895 local terms energy: -215.677186 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -49.882 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -410.194431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.194431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.194431 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.283 local terms energy: -169.826124 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -388.749406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.749406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749406 (E_RNA) where: Base-Base interactions energy: -219.592 where: short stacking energy: -123.606 Base-Backbone interact. energy: 0.746 local terms energy: -169.902995 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -27.194 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -343.902884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.902884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.902884 (E_RNA) where: Base-Base interactions energy: -195.934 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.190 local terms energy: -147.778612 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -240.195401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.195401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.195401 (E_RNA) where: Base-Base interactions energy: -98.037 where: short stacking energy: -74.571 Base-Backbone interact. energy: 0.902 local terms energy: -143.060279 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -832.810267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.810267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.810267 (E_RNA) where: Base-Base interactions energy: -576.002 where: short stacking energy: -245.897 Base-Backbone interact. energy: -1.048 local terms energy: -255.759861 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -827.004323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.004323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.004323 (E_RNA) where: Base-Base interactions energy: -589.428 where: short stacking energy: -243.497 Base-Backbone interact. energy: 0.664 local terms energy: -238.240724 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -73.887 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -722.904668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.904668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.904668 (E_RNA) where: Base-Base interactions energy: -493.825 where: short stacking energy: -225.575 Base-Backbone interact. energy: -1.224 local terms energy: -227.855707 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -758.283443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.283443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.283443 (E_RNA) where: Base-Base interactions energy: -512.022 where: short stacking energy: -230.053 Base-Backbone interact. energy: -0.476 local terms energy: -245.785519 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -70.226 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -691.229194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.229194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.229194 (E_RNA) where: Base-Base interactions energy: -461.824 where: short stacking energy: -195.057 Base-Backbone interact. energy: -1.329 local terms energy: -228.075952 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -56.060 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -622.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.298283 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -198.115 Base-Backbone interact. energy: -0.935 local terms energy: -214.803152 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -41.682 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: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -409.178465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.178465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.178465 (E_RNA) where: Base-Base interactions energy: -239.069 where: short stacking energy: -132.009 Base-Backbone interact. energy: -2.243 local terms energy: -167.865719 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -410.851791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.851791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.851791 (E_RNA) where: Base-Base interactions energy: -236.391 where: short stacking energy: -122.681 Base-Backbone interact. energy: 0.192 local terms energy: -174.653351 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -20.778 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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -343.505505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.505505 (E_RNA) where: Base-Base interactions energy: -184.371 where: short stacking energy: -86.815 Base-Backbone interact. energy: 2.031 local terms energy: -161.165459 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -226.930222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.930222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.930222 (E_RNA) where: Base-Base interactions energy: -93.569 where: short stacking energy: -73.977 Base-Backbone interact. energy: -1.809 local terms energy: -131.552188 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: 4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -831.209539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.209539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.209539 (E_RNA) where: Base-Base interactions energy: -597.482 where: short stacking energy: -249.814 Base-Backbone interact. energy: 0.152 local terms energy: -233.879755 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -67.574 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: 122 Temperature: 0.950000 Total energy: -805.803798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.803798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.803798 (E_RNA) where: Base-Base interactions energy: -570.980 where: short stacking energy: -244.785 Base-Backbone interact. energy: -0.242 local terms energy: -234.581414 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -767.483857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.483857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.483857 (E_RNA) where: Base-Base interactions energy: -527.126 where: short stacking energy: -235.160 Base-Backbone interact. energy: -0.604 local terms energy: -239.753554 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -70.842 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -710.125279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.125279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.125279 (E_RNA) where: Base-Base interactions energy: -495.056 where: short stacking energy: -213.298 Base-Backbone interact. energy: -0.187 local terms energy: -214.881512 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -709.240727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.240727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.240727 (E_RNA) where: Base-Base interactions energy: -484.583 where: short stacking energy: -197.933 Base-Backbone interact. energy: 0.665 local terms energy: -225.322504 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -29.838 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -597.341250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341250 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.824 local terms energy: -202.148646 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -47.024 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -412.721732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.721732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.721732 (E_RNA) where: Base-Base interactions energy: -254.178 where: short stacking energy: -134.560 Base-Backbone interact. energy: -0.633 local terms energy: -157.911354 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -380.200889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.200889 (E_RNA) where: Base-Base interactions energy: -208.770 where: short stacking energy: -103.710 Base-Backbone interact. energy: -1.790 local terms energy: -169.641235 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -208.249849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.249849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.249849 (E_RNA) where: Base-Base interactions energy: -83.097 where: short stacking energy: -71.067 Base-Backbone interact. energy: -1.234 local terms energy: -123.918525 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -297.586395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586395 (E_RNA) where: Base-Base interactions energy: -181.299 where: short stacking energy: -76.692 Base-Backbone interact. energy: 0.705 local terms energy: -116.992814 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -851.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.219847 (E_RNA) where: Base-Base interactions energy: -585.274 where: short stacking energy: -227.271 Base-Backbone interact. energy: 0.572 local terms energy: -266.517678 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -71.802 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -772.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.124792 (E_RNA) where: Base-Base interactions energy: -533.227 where: short stacking energy: -240.200 Base-Backbone interact. energy: -0.010 local terms energy: -238.887804 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -68.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -775.392355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.392355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.392355 (E_RNA) where: Base-Base interactions energy: -521.210 where: short stacking energy: -233.217 Base-Backbone interact. energy: -0.462 local terms energy: -253.720169 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -65.644 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -722.768211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.768211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.768211 (E_RNA) where: Base-Base interactions energy: -498.902 where: short stacking energy: -207.406 Base-Backbone interact. energy: -1.027 local terms energy: -222.839710 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -667.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.553371 (E_RNA) where: Base-Base interactions energy: -447.830 where: short stacking energy: -196.990 Base-Backbone interact. energy: -0.540 local terms energy: -219.183472 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -23.408 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -621.451229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.451229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.451229 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -193.607 Base-Backbone interact. energy: -1.140 local terms energy: -210.259306 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -470.482246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.482246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482246 (E_RNA) where: Base-Base interactions energy: -293.776 where: short stacking energy: -140.482 Base-Backbone interact. energy: -2.195 local terms energy: -174.511368 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -352.790497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.790497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.790497 (E_RNA) where: Base-Base interactions energy: -190.831 where: short stacking energy: -106.509 Base-Backbone interact. energy: 0.153 local terms energy: -162.112091 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -261.148124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.148124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.148124 (E_RNA) where: Base-Base interactions energy: -130.237 where: short stacking energy: -93.889 Base-Backbone interact. energy: -0.886 local terms energy: -130.024779 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -322.293279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.293279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.293279 (E_RNA) where: Base-Base interactions energy: -172.960 where: short stacking energy: -97.176 Base-Backbone interact. energy: -0.875 local terms energy: -148.458279 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -15.641 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -845.308715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.308715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.308715 (E_RNA) where: Base-Base interactions energy: -596.538 where: short stacking energy: -249.117 Base-Backbone interact. energy: -0.455 local terms energy: -248.315546 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -791.000138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.000138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.000138 (E_RNA) where: Base-Base interactions energy: -555.648 where: short stacking energy: -245.448 Base-Backbone interact. energy: 1.093 local terms energy: -236.444496 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -750.799898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.799898 (E_RNA) where: Base-Base interactions energy: -516.629 where: short stacking energy: -214.302 Base-Backbone interact. energy: -1.963 local terms energy: -232.207970 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -70.307 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -727.700418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.700418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.700418 (E_RNA) where: Base-Base interactions energy: -506.689 where: short stacking energy: -210.845 Base-Backbone interact. energy: 0.549 local terms energy: -221.560776 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -651.066980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.066980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.066980 (E_RNA) where: Base-Base interactions energy: -452.289 where: short stacking energy: -197.603 Base-Backbone interact. energy: -0.644 local terms energy: -198.133061 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -628.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069217 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -185.025 Base-Backbone interact. energy: 1.776 local terms energy: -209.171609 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -53.057 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: 124 Temperature: 1.200000 Total energy: -451.626377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.626377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.626377 (E_RNA) where: Base-Base interactions energy: -282.068 where: short stacking energy: -113.402 Base-Backbone interact. energy: -1.375 local terms energy: -168.182703 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -27.022 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -331.704018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.704018 (E_RNA) where: Base-Base interactions energy: -177.177 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.634 local terms energy: -153.892239 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -329.381691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.381691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.381691 (E_RNA) where: Base-Base interactions energy: -178.859 where: short stacking energy: -95.422 Base-Backbone interact. energy: 0.322 local terms energy: -150.844978 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -12.695 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -214.828020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.828020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.828020 (E_RNA) where: Base-Base interactions energy: -93.729 where: short stacking energy: -77.594 Base-Backbone interact. energy: 0.345 local terms energy: -121.444155 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -842.738981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.738981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.738981 (E_RNA) where: Base-Base interactions energy: -582.508 where: short stacking energy: -245.502 Base-Backbone interact. energy: 0.017 local terms energy: -260.247785 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -780.640491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.640491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.640491 (E_RNA) where: Base-Base interactions energy: -526.837 where: short stacking energy: -222.957 Base-Backbone interact. energy: -0.570 local terms energy: -253.233698 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -65.730 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -742.199071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.199071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.199071 (E_RNA) where: Base-Base interactions energy: -506.509 where: short stacking energy: -207.900 Base-Backbone interact. energy: 1.070 local terms energy: -236.760053 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -738.429498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.429498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.429498 (E_RNA) where: Base-Base interactions energy: -514.435 where: short stacking energy: -221.326 Base-Backbone interact. energy: -1.258 local terms energy: -222.735684 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -27.556 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -625.137254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.137254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.137254 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -183.817 Base-Backbone interact. energy: -0.690 local terms energy: -219.720427 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -621.419661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.419661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.419661 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -198.986 Base-Backbone interact. energy: -0.392 local terms energy: -203.550465 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.463 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -496.703204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.703204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.703204 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.472 local terms energy: -189.263613 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -343.677837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.677837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.677837 (E_RNA) where: Base-Base interactions energy: -196.044 where: short stacking energy: -118.358 Base-Backbone interact. energy: 0.212 local terms energy: -147.846025 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -350.709671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.709671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.709671 (E_RNA) where: Base-Base interactions energy: -179.592 where: short stacking energy: -98.500 Base-Backbone interact. energy: 2.334 local terms energy: -173.452130 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -22.923 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -208.751398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.751398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.751398 (E_RNA) where: Base-Base interactions energy: -80.247 where: short stacking energy: -71.088 Base-Backbone interact. energy: 2.647 local terms energy: -131.151536 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -850.152955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.152955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.152955 (E_RNA) where: Base-Base interactions energy: -591.876 where: short stacking energy: -242.294 Base-Backbone interact. energy: 0.023 local terms energy: -258.300696 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -790.200437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.200437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.200437 (E_RNA) where: Base-Base interactions energy: -539.931 where: short stacking energy: -224.617 Base-Backbone interact. energy: -0.895 local terms energy: -249.374915 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -767.289682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.289682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.289682 (E_RNA) where: Base-Base interactions energy: -533.637 where: short stacking energy: -229.042 Base-Backbone interact. energy: -0.491 local terms energy: -233.161629 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -752.119106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.119106 (E_RNA) where: Base-Base interactions energy: -531.567 where: short stacking energy: -216.154 Base-Backbone interact. energy: -2.160 local terms energy: -218.392112 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -28.735 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -623.138876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.138876 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -186.836 Base-Backbone interact. energy: -1.383 local terms energy: -215.977784 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -605.761730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.761730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761730 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -185.143 Base-Backbone interact. energy: -1.730 local terms energy: -198.438006 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -37.656 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: 126 Temperature: 1.200000 Total energy: -475.044640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.044640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.044640 (E_RNA) where: Base-Base interactions energy: -300.501 where: short stacking energy: -142.823 Base-Backbone interact. energy: -1.078 local terms energy: -173.466294 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -338.274870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.274870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.274870 (E_RNA) where: Base-Base interactions energy: -200.097 where: short stacking energy: -96.580 Base-Backbone interact. energy: 0.627 local terms energy: -138.805166 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -348.733812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.733812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.733812 (E_RNA) where: Base-Base interactions energy: -196.299 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.908 local terms energy: -151.526794 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -5.317 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -217.755736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.755736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.755736 (E_RNA) where: Base-Base interactions energy: -83.584 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.926 local terms energy: -133.245905 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: 5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -846.906878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.906878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.906878 (E_RNA) where: Base-Base interactions energy: -595.195 where: short stacking energy: -237.841 Base-Backbone interact. energy: -0.600 local terms energy: -251.111494 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -773.857807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.857807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.857807 (E_RNA) where: Base-Base interactions energy: -537.330 where: short stacking energy: -228.156 Base-Backbone interact. energy: 0.023 local terms energy: -236.550186 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -768.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.342019 (E_RNA) where: Base-Base interactions energy: -530.232 where: short stacking energy: -224.159 Base-Backbone interact. energy: -1.244 local terms energy: -236.866338 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -734.307196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.307196 (E_RNA) where: Base-Base interactions energy: -499.097 where: short stacking energy: -213.765 Base-Backbone interact. energy: -1.111 local terms energy: -234.099216 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -633.898476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.898476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.898476 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -199.644 Base-Backbone interact. energy: -0.459 local terms energy: -228.509894 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -55.101 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -632.794990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.794990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.794990 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -190.686 Base-Backbone interact. energy: -0.672 local terms energy: -209.918238 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -565.764179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.764179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764179 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -155.774 Base-Backbone interact. energy: -1.457 local terms energy: -169.271525 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.223 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -325.948408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.948408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.948408 (E_RNA) where: Base-Base interactions energy: -181.581 where: short stacking energy: -106.615 Base-Backbone interact. energy: -1.328 local terms energy: -143.038549 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -339.699827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.699827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.699827 (E_RNA) where: Base-Base interactions energy: -160.214 where: short stacking energy: -87.455 Base-Backbone interact. energy: -1.177 local terms energy: -178.309029 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -202.161186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.161186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.161186 (E_RNA) where: Base-Base interactions energy: -81.080 where: short stacking energy: -76.556 Base-Backbone interact. energy: -0.388 local terms energy: -120.693411 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: 0.043 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -850.430908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.430908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.430908 (E_RNA) where: Base-Base interactions energy: -599.630 where: short stacking energy: -246.497 Base-Backbone interact. energy: -0.642 local terms energy: -250.159649 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -784.518791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.518791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.518791 (E_RNA) where: Base-Base interactions energy: -539.692 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.248 local terms energy: -244.578691 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -767.216848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.216848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.216848 (E_RNA) where: Base-Base interactions energy: -539.654 where: short stacking energy: -221.350 Base-Backbone interact. energy: 0.731 local terms energy: -228.294014 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -732.549288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.549288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.549288 (E_RNA) where: Base-Base interactions energy: -520.926 where: short stacking energy: -209.315 Base-Backbone interact. energy: -0.681 local terms energy: -210.942559 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -58.414 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -660.632204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.632204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.632204 (E_RNA) where: Base-Base interactions energy: -447.124 where: short stacking energy: -190.756 Base-Backbone interact. energy: -1.363 local terms energy: -212.145045 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -48.188 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -613.723447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.723447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.723447 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -188.840 Base-Backbone interact. energy: -0.505 local terms energy: -218.393414 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -29.829 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -536.405154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.405154 (E_RNA) where: Base-Base interactions energy: -332.006 where: short stacking energy: -142.367 Base-Backbone interact. energy: 2.435 local terms energy: -206.834695 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -348.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.260601 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.629 local terms energy: -145.510147 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -330.035614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.035614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.035614 (E_RNA) where: Base-Base interactions energy: -190.061 where: short stacking energy: -108.957 Base-Backbone interact. energy: 1.854 local terms energy: -141.829058 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -18.400 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -216.060274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.060274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060274 (E_RNA) where: Base-Base interactions energy: -83.074 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.631 local terms energy: -132.355032 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -851.069821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.069821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.069821 (E_RNA) where: Base-Base interactions energy: -593.189 where: short stacking energy: -249.302 Base-Backbone interact. energy: -1.889 local terms energy: -255.991802 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -783.489503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.489503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.489503 (E_RNA) where: Base-Base interactions energy: -543.156 where: short stacking energy: -218.556 Base-Backbone interact. energy: -0.123 local terms energy: -240.210618 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -773.560707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.560707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.560707 (E_RNA) where: Base-Base interactions energy: -531.901 where: short stacking energy: -228.019 Base-Backbone interact. energy: -0.321 local terms energy: -241.339524 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -742.208121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.208121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.208121 (E_RNA) where: Base-Base interactions energy: -526.328 where: short stacking energy: -217.908 Base-Backbone interact. energy: 2.323 local terms energy: -218.204090 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -636.344039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.344039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.344039 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -169.273 Base-Backbone interact. energy: -1.944 local terms energy: -212.932973 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -618.929575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.929575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929575 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -188.956 Base-Backbone interact. energy: -0.089 local terms energy: -197.659542 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -526.684535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.684535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.684535 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -153.011 Base-Backbone interact. energy: -1.932 local terms energy: -164.789484 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -29.360 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -321.937925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.937925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.937925 (E_RNA) where: Base-Base interactions energy: -154.437 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.061 local terms energy: -167.439417 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -17.812 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -318.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.040386 (E_RNA) where: Base-Base interactions energy: -179.902 where: short stacking energy: -110.018 Base-Backbone interact. energy: -1.134 local terms energy: -137.004409 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -271.765708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.765708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.765708 (E_RNA) where: Base-Base interactions energy: -150.753 where: short stacking energy: -79.492 Base-Backbone interact. energy: -1.552 local terms energy: -119.461412 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -854.081373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.081373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.081373 (E_RNA) where: Base-Base interactions energy: -604.750 where: short stacking energy: -242.352 Base-Backbone interact. energy: -0.190 local terms energy: -249.141734 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -67.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -775.734582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.734582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.734582 (E_RNA) where: Base-Base interactions energy: -550.025 where: short stacking energy: -219.947 Base-Backbone interact. energy: -1.008 local terms energy: -224.701819 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -26.906 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -776.600218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.600218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.600218 (E_RNA) where: Base-Base interactions energy: -542.602 where: short stacking energy: -234.169 Base-Backbone interact. energy: -0.895 local terms energy: -233.103302 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -70.537 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -744.892438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.892438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.892438 (E_RNA) where: Base-Base interactions energy: -522.283 where: short stacking energy: -217.731 Base-Backbone interact. energy: -1.162 local terms energy: -221.447700 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -607.303912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303912 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -200.300 Base-Backbone interact. energy: -0.715 local terms energy: -188.974820 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -645.640162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.640162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.640162 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -201.396 Base-Backbone interact. energy: -0.226 local terms energy: -198.724058 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -57.310 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -560.911280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911280 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.238 local terms energy: -190.883578 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -37.195 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -341.343783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.343783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.343783 (E_RNA) where: Base-Base interactions energy: -174.745 where: short stacking energy: -97.172 Base-Backbone interact. energy: -1.011 local terms energy: -165.586925 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -16.642 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -310.956471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.956471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.956471 (E_RNA) where: Base-Base interactions energy: -168.758 where: short stacking energy: -88.641 Base-Backbone interact. energy: 6.227 local terms energy: -148.425799 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -264.444919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.444919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.444919 (E_RNA) where: Base-Base interactions energy: -122.562 where: short stacking energy: -69.979 Base-Backbone interact. energy: 0.521 local terms energy: -142.403669 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: 5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -842.446482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.446482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.446482 (E_RNA) where: Base-Base interactions energy: -574.427 where: short stacking energy: -249.629 Base-Backbone interact. energy: -0.942 local terms energy: -267.077564 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -74.736 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -783.772733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.772733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.772733 (E_RNA) where: Base-Base interactions energy: -555.238 where: short stacking energy: -240.444 Base-Backbone interact. energy: 0.051 local terms energy: -228.585631 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -763.569938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.569938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.569938 (E_RNA) where: Base-Base interactions energy: -535.207 where: short stacking energy: -235.568 Base-Backbone interact. energy: 0.628 local terms energy: -228.991015 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -57.579 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -747.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.915961 (E_RNA) where: Base-Base interactions energy: -507.077 where: short stacking energy: -223.898 Base-Backbone interact. energy: -0.749 local terms energy: -240.090720 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -61.983 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -598.754643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754643 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -182.793 Base-Backbone interact. energy: -2.266 local terms energy: -195.743139 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -639.965516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.965516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.965516 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -197.801 Base-Backbone interact. energy: 0.135 local terms energy: -205.500053 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -555.268713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268713 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -168.379 Base-Backbone interact. energy: -1.296 local terms energy: -183.518537 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -402.147717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.147717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.147717 (E_RNA) where: Base-Base interactions energy: -235.585 where: short stacking energy: -139.032 Base-Backbone interact. energy: -1.165 local terms energy: -165.397466 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -333.618956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.618956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.618956 (E_RNA) where: Base-Base interactions energy: -182.705 where: short stacking energy: -101.594 Base-Backbone interact. energy: -1.425 local terms energy: -149.488906 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -268.819435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.819435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.819435 (E_RNA) where: Base-Base interactions energy: -139.783 where: short stacking energy: -92.454 Base-Backbone interact. energy: -1.379 local terms energy: -127.657860 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -791.674927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.674927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.674927 (E_RNA) where: Base-Base interactions energy: -548.937 where: short stacking energy: -230.338 Base-Backbone interact. energy: -0.568 local terms energy: -242.170224 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -30.042 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -838.521106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.521106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.521106 (E_RNA) where: Base-Base interactions energy: -579.200 where: short stacking energy: -240.173 Base-Backbone interact. energy: -2.565 local terms energy: -256.756277 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -74.580 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: 132 Temperature: 1.000000 Total energy: -770.748660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.748660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.748660 (E_RNA) where: Base-Base interactions energy: -538.246 where: short stacking energy: -233.348 Base-Backbone interact. energy: -1.197 local terms energy: -231.305918 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -61.003 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -713.908595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.908595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.908595 (E_RNA) where: Base-Base interactions energy: -488.649 where: short stacking energy: -220.740 Base-Backbone interact. energy: 0.164 local terms energy: -225.424175 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -664.388937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.388937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.388937 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -194.475 Base-Backbone interact. energy: -2.153 local terms energy: -230.447500 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -53.002 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -595.026773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.026773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.026773 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -183.432 Base-Backbone interact. energy: -0.158 local terms energy: -203.168205 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -572.895209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895209 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -163.235 Base-Backbone interact. energy: 2.588 local terms energy: -169.562636 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -380.333223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.333223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.333223 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -93.121 Base-Backbone interact. energy: 0.659 local terms energy: -171.758327 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -379.072467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.072467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.072467 (E_RNA) where: Base-Base interactions energy: -214.393 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.590 local terms energy: -164.089528 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -270.443027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.443027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.443027 (E_RNA) where: Base-Base interactions energy: -136.431 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.454 local terms energy: -133.557498 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -3.367 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: 133 Temperature: 0.900000 Total energy: -809.900208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.900208 (E_RNA) where: Base-Base interactions energy: -561.389 where: short stacking energy: -234.705 Base-Backbone interact. energy: -0.090 local terms energy: -248.421188 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -72.384 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -836.531479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.531479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.531479 (E_RNA) where: Base-Base interactions energy: -577.764 where: short stacking energy: -240.748 Base-Backbone interact. energy: -0.949 local terms energy: -257.818573 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -755.600807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.600807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.600807 (E_RNA) where: Base-Base interactions energy: -521.258 where: short stacking energy: -226.303 Base-Backbone interact. energy: -1.287 local terms energy: -233.055635 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -697.446252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.446252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.446252 (E_RNA) where: Base-Base interactions energy: -475.602 where: short stacking energy: -213.722 Base-Backbone interact. energy: -0.670 local terms energy: -221.174976 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -679.693622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.693622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.693622 (E_RNA) where: Base-Base interactions energy: -470.688 where: short stacking energy: -184.148 Base-Backbone interact. energy: -0.001 local terms energy: -209.004470 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -51.248 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: 133 Temperature: 1.150000 Total energy: -619.740453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.740453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.740453 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -190.654 Base-Backbone interact. energy: -1.160 local terms energy: -205.613770 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -24.536 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -593.146535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146535 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -184.986 Base-Backbone interact. energy: 1.032 local terms energy: -202.531734 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -53.894 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -396.652209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.652209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.652209 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -130.134 Base-Backbone interact. energy: -1.890 local terms energy: -145.811031 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -14.816 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -343.732790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.732790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.732790 (E_RNA) where: Base-Base interactions energy: -203.877 where: short stacking energy: -117.635 Base-Backbone interact. energy: 0.498 local terms energy: -140.353863 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -254.622373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.622373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.622373 (E_RNA) where: Base-Base interactions energy: -108.399 where: short stacking energy: -65.331 Base-Backbone interact. energy: -1.017 local terms energy: -145.206513 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -3.296 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -854.949892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.949892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.949892 (E_RNA) where: Base-Base interactions energy: -597.797 where: short stacking energy: -242.747 Base-Backbone interact. energy: -0.991 local terms energy: -256.161062 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -799.781078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.781078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.781078 (E_RNA) where: Base-Base interactions energy: -551.319 where: short stacking energy: -239.430 Base-Backbone interact. energy: -0.963 local terms energy: -247.499321 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -67.637 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -755.702502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.702502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.702502 (E_RNA) where: Base-Base interactions energy: -511.564 where: short stacking energy: -207.111 Base-Backbone interact. energy: -0.366 local terms energy: -243.772987 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -693.331439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.331439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.331439 (E_RNA) where: Base-Base interactions energy: -483.468 where: short stacking energy: -218.080 Base-Backbone interact. energy: -2.030 local terms energy: -207.834182 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -682.452583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.452583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.452583 (E_RNA) where: Base-Base interactions energy: -488.959 where: short stacking energy: -198.673 Base-Backbone interact. energy: 0.149 local terms energy: -193.642260 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -605.406494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.406494 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -180.406 Base-Backbone interact. energy: -0.462 local terms energy: -198.038491 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -41.917 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: 134 Temperature: 1.200000 Total energy: -595.589870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589870 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -184.214 Base-Backbone interact. energy: -0.118 local terms energy: -199.471271 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -47.669 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -327.767151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.767151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.767151 (E_RNA) where: Base-Base interactions energy: -165.484 where: short stacking energy: -89.383 Base-Backbone interact. energy: 1.598 local terms energy: -163.880463 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -302.531653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.531653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.531653 (E_RNA) where: Base-Base interactions energy: -154.722 where: short stacking energy: -90.091 Base-Backbone interact. energy: -1.541 local terms energy: -146.268146 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -14.517 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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -280.486441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.486441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.486441 (E_RNA) where: Base-Base interactions energy: -152.044 where: short stacking energy: -86.967 Base-Backbone interact. energy: -0.629 local terms energy: -127.813637 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -847.629094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.629094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.629094 (E_RNA) where: Base-Base interactions energy: -587.687 where: short stacking energy: -250.196 Base-Backbone interact. energy: -1.209 local terms energy: -258.733331 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -73.212 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -789.275129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.275129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.275129 (E_RNA) where: Base-Base interactions energy: -539.173 where: short stacking energy: -247.626 Base-Backbone interact. energy: -0.915 local terms energy: -249.186505 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.192 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -786.586714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.586714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.586714 (E_RNA) where: Base-Base interactions energy: -553.780 where: short stacking energy: -236.225 Base-Backbone interact. energy: 1.954 local terms energy: -234.761073 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -683.570082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.570082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.570082 (E_RNA) where: Base-Base interactions energy: -454.192 where: short stacking energy: -213.771 Base-Backbone interact. energy: -1.115 local terms energy: -228.263317 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -56.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -688.029021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.029021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.029021 (E_RNA) where: Base-Base interactions energy: -485.917 where: short stacking energy: -190.992 Base-Backbone interact. energy: 1.456 local terms energy: -203.568443 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -52.456 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -612.029561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.029561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029561 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -192.908 Base-Backbone interact. energy: 1.392 local terms energy: -222.495615 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -593.382141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382141 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -164.764 Base-Backbone interact. energy: -1.309 local terms energy: -201.597232 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -317.066921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.066921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.066921 (E_RNA) where: Base-Base interactions energy: -173.696 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.460 local terms energy: -142.910714 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -353.429842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.429842 (E_RNA) where: Base-Base interactions energy: -195.827 where: short stacking energy: -117.410 Base-Backbone interact. energy: -0.512 local terms energy: -157.090541 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -280.260724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.260724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.260724 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.866 local terms energy: -134.505470 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -4.750 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -850.038923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.038923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.038923 (E_RNA) where: Base-Base interactions energy: -593.120 where: short stacking energy: -244.609 Base-Backbone interact. energy: -0.271 local terms energy: -256.647871 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -788.751848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.751848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.751848 (E_RNA) where: Base-Base interactions energy: -538.609 where: short stacking energy: -234.087 Base-Backbone interact. energy: -0.140 local terms energy: -250.002861 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -761.391757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.391757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.391757 (E_RNA) where: Base-Base interactions energy: -524.672 where: short stacking energy: -228.527 Base-Backbone interact. energy: -2.463 local terms energy: -234.256731 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -692.682442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.682442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.682442 (E_RNA) where: Base-Base interactions energy: -471.604 where: short stacking energy: -205.178 Base-Backbone interact. energy: -0.398 local terms energy: -220.680433 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -683.598144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.598144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.598144 (E_RNA) where: Base-Base interactions energy: -469.099 where: short stacking energy: -205.282 Base-Backbone interact. energy: 6.106 local terms energy: -220.605981 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -34.446 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -588.803739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803739 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.770 local terms energy: -201.380330 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -48.526 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: 136 Temperature: 1.200000 Total energy: -626.956846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.956846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.956846 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -170.262 Base-Backbone interact. energy: 0.608 local terms energy: -197.683709 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -304.016582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016582 (E_RNA) where: Base-Base interactions energy: -157.778 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.855 local terms energy: -145.383238 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -7.876 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -353.600338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.600338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.600338 (E_RNA) where: Base-Base interactions energy: -214.379 where: short stacking energy: -109.867 Base-Backbone interact. energy: 0.724 local terms energy: -139.945104 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -12.669 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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -218.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.799387 (E_RNA) where: Base-Base interactions energy: -104.616 where: short stacking energy: -68.102 Base-Backbone interact. energy: 2.303 local terms energy: -116.486539 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: 6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -855.412000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.412000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.412000 (E_RNA) where: Base-Base interactions energy: -593.413 where: short stacking energy: -251.508 Base-Backbone interact. energy: 0.773 local terms energy: -262.772573 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -782.715364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.715364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.715364 (E_RNA) where: Base-Base interactions energy: -537.189 where: short stacking energy: -228.751 Base-Backbone interact. energy: -0.807 local terms energy: -244.720315 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -755.359981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.359981 (E_RNA) where: Base-Base interactions energy: -518.948 where: short stacking energy: -206.471 Base-Backbone interact. energy: -0.750 local terms energy: -235.661724 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -60.537 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -704.588900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.588900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.588900 (E_RNA) where: Base-Base interactions energy: -469.487 where: short stacking energy: -220.100 Base-Backbone interact. energy: -1.378 local terms energy: -233.723998 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -699.644764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.644764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.644764 (E_RNA) where: Base-Base interactions energy: -489.039 where: short stacking energy: -195.203 Base-Backbone interact. energy: -1.116 local terms energy: -209.488802 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -651.533808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.533808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.533808 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -173.349 Base-Backbone interact. energy: -1.525 local terms energy: -209.000951 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -44.317 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -584.275582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275582 (E_RNA) where: Base-Base interactions energy: -378.290 where: short stacking energy: -173.715 Base-Backbone interact. energy: 0.320 local terms energy: -206.305535 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -43.633 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -434.974862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.974862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.974862 (E_RNA) where: Base-Base interactions energy: -253.216 where: short stacking energy: -134.169 Base-Backbone interact. energy: -1.105 local terms energy: -180.653849 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -23.518 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -336.124218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.124218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.124218 (E_RNA) where: Base-Base interactions energy: -190.645 where: short stacking energy: -91.305 Base-Backbone interact. energy: 2.074 local terms energy: -147.552837 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -6.632 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -207.042498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.042498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042498 (E_RNA) where: Base-Base interactions energy: -85.352 where: short stacking energy: -55.799 Base-Backbone interact. energy: 0.485 local terms energy: -122.176068 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: 5.198 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -858.262077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.262077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.262077 (E_RNA) where: Base-Base interactions energy: -602.947 where: short stacking energy: -251.723 Base-Backbone interact. energy: -0.575 local terms energy: -254.739889 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -77.470 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -795.275970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.275970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.275970 (E_RNA) where: Base-Base interactions energy: -556.809 where: short stacking energy: -229.304 Base-Backbone interact. energy: -0.296 local terms energy: -238.170843 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -64.880 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -775.614072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.614072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.614072 (E_RNA) where: Base-Base interactions energy: -539.450 where: short stacking energy: -227.178 Base-Backbone interact. energy: -0.146 local terms energy: -236.018471 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -60.428 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -718.847601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.847601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.847601 (E_RNA) where: Base-Base interactions energy: -493.365 where: short stacking energy: -195.302 Base-Backbone interact. energy: 0.332 local terms energy: -225.814780 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -705.098467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.098467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.098467 (E_RNA) where: Base-Base interactions energy: -492.879 where: short stacking energy: -194.010 Base-Backbone interact. energy: -0.900 local terms energy: -211.319395 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -651.720314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.720314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.720314 (E_RNA) where: Base-Base interactions energy: -455.166 where: short stacking energy: -193.409 Base-Backbone interact. energy: -0.212 local terms energy: -196.342485 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -32.362 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -589.583964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583964 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -190.010 Base-Backbone interact. energy: -0.370 local terms energy: -193.366159 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -47.457 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -404.404962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.404962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.404962 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -122.777 Base-Backbone interact. energy: -0.414 local terms energy: -171.097585 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -329.709151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.709151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.709151 (E_RNA) where: Base-Base interactions energy: -186.337 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.629 local terms energy: -142.743200 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -216.795616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.795616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.795616 (E_RNA) where: Base-Base interactions energy: -87.284 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.719 local terms energy: -128.792809 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -856.926230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.926230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.926230 (E_RNA) where: Base-Base interactions energy: -604.198 where: short stacking energy: -243.617 Base-Backbone interact. energy: -0.985 local terms energy: -251.743388 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -66.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -800.936975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.936975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.936975 (E_RNA) where: Base-Base interactions energy: -561.486 where: short stacking energy: -238.173 Base-Backbone interact. energy: -0.213 local terms energy: -239.238220 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -756.525894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.525894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.525894 (E_RNA) where: Base-Base interactions energy: -525.627 where: short stacking energy: -230.434 Base-Backbone interact. energy: -0.247 local terms energy: -230.651779 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -705.278406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.278406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.278406 (E_RNA) where: Base-Base interactions energy: -498.790 where: short stacking energy: -214.500 Base-Backbone interact. energy: -0.428 local terms energy: -206.059808 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -59.895 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -710.146718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.146718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.146718 (E_RNA) where: Base-Base interactions energy: -502.124 where: short stacking energy: -212.126 Base-Backbone interact. energy: -1.116 local terms energy: -206.906176 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -611.362681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.362681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362681 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -206.735 Base-Backbone interact. energy: 4.931 local terms energy: -199.137751 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -30.792 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -655.703763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.703763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.703763 (E_RNA) where: Base-Base interactions energy: -448.792 where: short stacking energy: -186.819 Base-Backbone interact. energy: -0.112 local terms energy: -206.799847 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -51.525 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -409.367121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.367121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.367121 (E_RNA) where: Base-Base interactions energy: -249.784 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.608 local terms energy: -158.975402 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -292.192290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.192290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.192290 (E_RNA) where: Base-Base interactions energy: -151.147 where: short stacking energy: -96.803 Base-Backbone interact. energy: -1.164 local terms energy: -139.882036 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -215.860536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.860536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.860536 (E_RNA) where: Base-Base interactions energy: -62.232 where: short stacking energy: -52.198 Base-Backbone interact. energy: 1.463 local terms energy: -155.091672 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: 1.176 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -870.075256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.075256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.075256 (E_RNA) where: Base-Base interactions energy: -606.428 where: short stacking energy: -248.842 Base-Backbone interact. energy: -1.642 local terms energy: -262.004753 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -75.361 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -787.110139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.110139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.110139 (E_RNA) where: Base-Base interactions energy: -548.669 where: short stacking energy: -233.338 Base-Backbone interact. energy: -0.399 local terms energy: -238.042341 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -771.175337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.175337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.175337 (E_RNA) where: Base-Base interactions energy: -529.182 where: short stacking energy: -223.186 Base-Backbone interact. energy: -0.394 local terms energy: -241.599538 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -61.683 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -701.603286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.603286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.603286 (E_RNA) where: Base-Base interactions energy: -483.362 where: short stacking energy: -198.905 Base-Backbone interact. energy: -2.935 local terms energy: -215.306519 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -53.672 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -692.571262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.571262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.571262 (E_RNA) where: Base-Base interactions energy: -473.512 where: short stacking energy: -196.978 Base-Backbone interact. energy: 2.655 local terms energy: -221.714482 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -599.774580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774580 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -181.865 Base-Backbone interact. energy: -2.420 local terms energy: -200.660686 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -690.250801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.250801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.250801 (E_RNA) where: Base-Base interactions energy: -487.354 where: short stacking energy: -192.205 Base-Backbone interact. energy: 0.931 local terms energy: -203.828201 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -53.176 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -415.839607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.839607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.839607 (E_RNA) where: Base-Base interactions energy: -245.721 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.977 local terms energy: -169.142242 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -27.788 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -231.422498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.422498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.422498 (E_RNA) where: Base-Base interactions energy: -88.000 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.695 local terms energy: -142.727138 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -262.842646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.842646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.842646 (E_RNA) where: Base-Base interactions energy: -111.085 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.515 local terms energy: -151.242501 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -851.292107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.292107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.292107 (E_RNA) where: Base-Base interactions energy: -596.859 where: short stacking energy: -245.590 Base-Backbone interact. energy: -1.034 local terms energy: -253.399509 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -793.251032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.251032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.251032 (E_RNA) where: Base-Base interactions energy: -544.751 where: short stacking energy: -237.813 Base-Backbone interact. energy: -1.326 local terms energy: -247.173731 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -762.893857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.893857 (E_RNA) where: Base-Base interactions energy: -537.293 where: short stacking energy: -236.401 Base-Backbone interact. energy: -0.445 local terms energy: -225.155688 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -722.071849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.071849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.071849 (E_RNA) where: Base-Base interactions energy: -485.242 where: short stacking energy: -220.951 Base-Backbone interact. energy: 0.214 local terms energy: -237.044111 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -692.964832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.964832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.964832 (E_RNA) where: Base-Base interactions energy: -478.721 where: short stacking energy: -199.781 Base-Backbone interact. energy: -0.769 local terms energy: -213.474608 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -59.368 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -612.109104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109104 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -179.408 Base-Backbone interact. energy: -0.224 local terms energy: -223.000255 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -638.504865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.504865 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.864 local terms energy: -200.870169 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -44.211 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -436.340995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.340995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.340995 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -127.681 Base-Backbone interact. energy: 1.393 local terms energy: -184.250616 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -25.551 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -314.695680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.695680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.695680 (E_RNA) where: Base-Base interactions energy: -180.076 where: short stacking energy: -99.296 Base-Backbone interact. energy: 3.424 local terms energy: -138.043659 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -216.218937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.218937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.218937 (E_RNA) where: Base-Base interactions energy: -84.398 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.428 local terms energy: -131.392589 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -4.951 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -844.116926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.116926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.116926 (E_RNA) where: Base-Base interactions energy: -587.323 where: short stacking energy: -251.275 Base-Backbone interact. energy: -0.230 local terms energy: -256.564269 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -70.780 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -793.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.330562 (E_RNA) where: Base-Base interactions energy: -542.693 where: short stacking energy: -235.546 Base-Backbone interact. energy: -0.973 local terms energy: -249.664473 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -65.998 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -775.142939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.142939 (E_RNA) where: Base-Base interactions energy: -542.498 where: short stacking energy: -229.667 Base-Backbone interact. energy: -0.414 local terms energy: -232.231067 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -67.454 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -700.913204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.913204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.913204 (E_RNA) where: Base-Base interactions energy: -495.377 where: short stacking energy: -201.226 Base-Backbone interact. energy: -2.058 local terms energy: -203.478912 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -51.360 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: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -709.414111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.414111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.414111 (E_RNA) where: Base-Base interactions energy: -491.477 where: short stacking energy: -198.199 Base-Backbone interact. energy: -1.323 local terms energy: -216.613695 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -605.050844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.050844 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -182.252 Base-Backbone interact. energy: 1.471 local terms energy: -217.697563 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -646.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.070377 (E_RNA) where: Base-Base interactions energy: -458.671 where: short stacking energy: -182.959 Base-Backbone interact. energy: -0.605 local terms energy: -186.794647 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -426.075131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.075131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.075131 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.326 local terms energy: -177.612618 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -24.700 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -281.428930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.428930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.428930 (E_RNA) where: Base-Base interactions energy: -152.503 where: short stacking energy: -87.422 Base-Backbone interact. energy: -1.146 local terms energy: -127.780255 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -217.021456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.021456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.021456 (E_RNA) where: Base-Base interactions energy: -91.807 where: short stacking energy: -71.912 Base-Backbone interact. energy: -1.975 local terms energy: -123.239705 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: 9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -864.088644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.088644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.088644 (E_RNA) where: Base-Base interactions energy: -602.281 where: short stacking energy: -256.096 Base-Backbone interact. energy: -1.913 local terms energy: -259.894800 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -77.476 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -794.693776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.693776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.693776 (E_RNA) where: Base-Base interactions energy: -541.927 where: short stacking energy: -236.835 Base-Backbone interact. energy: -2.456 local terms energy: -250.310780 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -770.920446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.920446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.920446 (E_RNA) where: Base-Base interactions energy: -525.893 where: short stacking energy: -218.282 Base-Backbone interact. energy: 0.014 local terms energy: -245.040920 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -70.039 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -722.709259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.709259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.709259 (E_RNA) where: Base-Base interactions energy: -481.183 where: short stacking energy: -193.848 Base-Backbone interact. energy: -1.753 local terms energy: -239.773560 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -691.817127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.817127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.817127 (E_RNA) where: Base-Base interactions energy: -479.373 where: short stacking energy: -215.977 Base-Backbone interact. energy: -0.677 local terms energy: -211.766752 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -57.342 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -602.784724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784724 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -197.462 Base-Backbone interact. energy: -0.730 local terms energy: -208.735400 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.444 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: 143 Temperature: 1.200000 Total energy: -613.539340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.539340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.539340 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -170.186 Base-Backbone interact. energy: 0.325 local terms energy: -193.195311 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -431.597922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.597922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.597922 (E_RNA) where: Base-Base interactions energy: -275.761 where: short stacking energy: -128.670 Base-Backbone interact. energy: 0.917 local terms energy: -156.753533 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -25.587 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -269.263243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.263243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.263243 (E_RNA) where: Base-Base interactions energy: -135.567 where: short stacking energy: -88.232 Base-Backbone interact. energy: 0.412 local terms energy: -134.108340 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -211.453044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.453044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.453044 (E_RNA) where: Base-Base interactions energy: -79.677 where: short stacking energy: -73.699 Base-Backbone interact. energy: -1.842 local terms energy: -129.934486 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -859.889910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.889910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.889910 (E_RNA) where: Base-Base interactions energy: -607.666 where: short stacking energy: -253.465 Base-Backbone interact. energy: -1.041 local terms energy: -251.182862 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -38.061 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -783.907541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.907541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.907541 (E_RNA) where: Base-Base interactions energy: -550.668 where: short stacking energy: -242.545 Base-Backbone interact. energy: -0.422 local terms energy: -232.817286 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -65.320 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: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -780.680550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.680550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.680550 (E_RNA) where: Base-Base interactions energy: -536.785 where: short stacking energy: -228.249 Base-Backbone interact. energy: -0.779 local terms energy: -243.117444 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -64.258 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -725.943034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.943034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.943034 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -196.831 Base-Backbone interact. energy: -1.003 local terms energy: -203.166540 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -27.628 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -691.778024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.778024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.778024 (E_RNA) where: Base-Base interactions energy: -483.212 where: short stacking energy: -203.438 Base-Backbone interact. energy: -0.395 local terms energy: -208.170903 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -56.400 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -581.296639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296639 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -190.106 Base-Backbone interact. energy: 1.115 local terms energy: -186.051204 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -44.795 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -639.801471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.801471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.801471 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -180.628 Base-Backbone interact. energy: 0.528 local terms energy: -200.415739 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.576 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -433.363169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.363169 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.320 local terms energy: -169.037721 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -295.041238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.041238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.041238 (E_RNA) where: Base-Base interactions energy: -159.919 where: short stacking energy: -80.756 Base-Backbone interact. energy: 0.301 local terms energy: -135.423004 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -211.998924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.998924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.998924 (E_RNA) where: Base-Base interactions energy: -79.615 where: short stacking energy: -76.451 Base-Backbone interact. energy: 1.875 local terms energy: -134.258814 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -850.610258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.610258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.610258 (E_RNA) where: Base-Base interactions energy: -595.058 where: short stacking energy: -243.457 Base-Backbone interact. energy: -0.837 local terms energy: -254.715912 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -71.392 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -784.220727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.220727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.220727 (E_RNA) where: Base-Base interactions energy: -539.648 where: short stacking energy: -228.947 Base-Backbone interact. energy: -0.355 local terms energy: -244.216999 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -68.607 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: 145 Temperature: 1.000000 Total energy: -777.386023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.386023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.386023 (E_RNA) where: Base-Base interactions energy: -536.127 where: short stacking energy: -242.749 Base-Backbone interact. energy: -0.960 local terms energy: -240.299420 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -65.081 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -736.464059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.464059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.464059 (E_RNA) where: Base-Base interactions energy: -516.610 where: short stacking energy: -213.896 Base-Backbone interact. energy: -0.078 local terms energy: -219.776128 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -53.614 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -658.674483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.674483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.674483 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -197.863 Base-Backbone interact. energy: 4.195 local terms energy: -213.762889 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -46.445 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -685.334069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.334069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.334069 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -182.383 Base-Backbone interact. energy: -1.804 local terms energy: -219.533331 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -46.817 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: 145 Temperature: 1.200000 Total energy: -588.552285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552285 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -182.824 Base-Backbone interact. energy: -0.232 local terms energy: -189.278958 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -376.478298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.478298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.478298 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -135.225 Base-Backbone interact. energy: 1.836 local terms energy: -163.414049 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -25.519 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -313.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.064741 (E_RNA) where: Base-Base interactions energy: -157.992 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.773 local terms energy: -154.299563 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -204.312612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.312612 (E_RNA) where: Base-Base interactions energy: -72.876 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.659 local terms energy: -130.777331 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -852.121214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.121214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.121214 (E_RNA) where: Base-Base interactions energy: -589.829 where: short stacking energy: -249.750 Base-Backbone interact. energy: -0.560 local terms energy: -261.732489 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -77.570 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: 146 Temperature: 0.950000 Total energy: -774.889079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.889079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.889079 (E_RNA) where: Base-Base interactions energy: -534.961 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.099 local terms energy: -239.829235 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -760.175327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.175327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.175327 (E_RNA) where: Base-Base interactions energy: -529.780 where: short stacking energy: -232.876 Base-Backbone interact. energy: -0.358 local terms energy: -230.036913 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -32.063 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -683.783420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.783420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.783420 (E_RNA) where: Base-Base interactions energy: -481.718 where: short stacking energy: -201.108 Base-Backbone interact. energy: -0.536 local terms energy: -201.529769 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -649.736170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.736170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.736170 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -183.343 Base-Backbone interact. energy: -0.379 local terms energy: -211.674850 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -54.068 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -657.815909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.815909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.815909 (E_RNA) where: Base-Base interactions energy: -451.450 where: short stacking energy: -197.432 Base-Backbone interact. energy: -0.082 local terms energy: -206.283759 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -591.056519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056519 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -172.778 Base-Backbone interact. energy: -1.581 local terms energy: -194.680831 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -384.684651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.684651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.684651 (E_RNA) where: Base-Base interactions energy: -226.904 where: short stacking energy: -107.998 Base-Backbone interact. energy: -1.096 local terms energy: -156.684458 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -312.092805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.092805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.092805 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -102.458 Base-Backbone interact. energy: 0.944 local terms energy: -149.993936 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -227.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.743038 (E_RNA) where: Base-Base interactions energy: -83.318 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.633 local terms energy: -143.791870 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -853.571241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.571241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.571241 (E_RNA) where: Base-Base interactions energy: -600.632 where: short stacking energy: -244.057 Base-Backbone interact. energy: -0.684 local terms energy: -252.255281 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -79.405 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -791.441732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.441732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.441732 (E_RNA) where: Base-Base interactions energy: -553.462 where: short stacking energy: -229.849 Base-Backbone interact. energy: -0.134 local terms energy: -237.845669 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -63.004 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -750.482698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.482698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.482698 (E_RNA) where: Base-Base interactions energy: -527.750 where: short stacking energy: -222.865 Base-Backbone interact. energy: -0.915 local terms energy: -221.818418 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -59.286 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -680.182407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.182407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.182407 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -213.433 Base-Backbone interact. energy: -0.579 local terms energy: -216.480204 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -646.763447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.763447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.763447 (E_RNA) where: Base-Base interactions energy: -454.957 where: short stacking energy: -191.636 Base-Backbone interact. energy: 1.322 local terms energy: -193.128204 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -46.318 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -598.708441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708441 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -187.901 Base-Backbone interact. energy: -0.114 local terms energy: -195.447042 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -50.384 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: 147 Temperature: 1.200000 Total energy: -650.483779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.483779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.483779 (E_RNA) where: Base-Base interactions energy: -471.291 where: short stacking energy: -192.135 Base-Backbone interact. energy: -0.954 local terms energy: -178.239496 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -27.864 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -411.291598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.291598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.291598 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -119.212 Base-Backbone interact. energy: 6.184 local terms energy: -162.948648 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -340.364352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.364352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.364352 (E_RNA) where: Base-Base interactions energy: -190.125 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.813 local terms energy: -149.426870 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -204.251628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.251628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.251628 (E_RNA) where: Base-Base interactions energy: -75.257 where: short stacking energy: -68.172 Base-Backbone interact. energy: -1.091 local terms energy: -127.902966 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: 5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -849.538811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.538811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.538811 (E_RNA) where: Base-Base interactions energy: -580.541 where: short stacking energy: -240.283 Base-Backbone interact. energy: -0.383 local terms energy: -268.614935 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -76.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -783.638798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.638798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.638798 (E_RNA) where: Base-Base interactions energy: -540.257 where: short stacking energy: -234.217 Base-Backbone interact. energy: -0.163 local terms energy: -243.218997 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -72.824 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -755.747146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.747146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.747146 (E_RNA) where: Base-Base interactions energy: -508.936 where: short stacking energy: -218.297 Base-Backbone interact. energy: 1.004 local terms energy: -247.815717 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -719.301560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.301560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.301560 (E_RNA) where: Base-Base interactions energy: -484.747 where: short stacking energy: -224.412 Base-Backbone interact. energy: -0.486 local terms energy: -234.069119 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -653.809403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.809403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.809403 (E_RNA) where: Base-Base interactions energy: -452.766 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.487 local terms energy: -200.556123 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -39.709 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -573.707117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.707117 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.646 local terms energy: -205.266428 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -631.937214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.937214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.937214 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -178.214 Base-Backbone interact. energy: -0.395 local terms energy: -187.637618 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -41.454 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -414.160264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.160264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.160264 (E_RNA) where: Base-Base interactions energy: -235.936 where: short stacking energy: -107.740 Base-Backbone interact. energy: -0.692 local terms energy: -177.532153 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -21.603 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: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -236.457891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.457891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.457891 (E_RNA) where: Base-Base interactions energy: -99.393 where: short stacking energy: -59.647 Base-Backbone interact. energy: 0.330 local terms energy: -137.395208 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: 5.105 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -278.164823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.164823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.164823 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.315 local terms energy: -135.094594 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -845.394440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.394440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.394440 (E_RNA) where: Base-Base interactions energy: -582.631 where: short stacking energy: -246.044 Base-Backbone interact. energy: 1.690 local terms energy: -264.452831 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -76.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -784.256000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.256000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.256000 (E_RNA) where: Base-Base interactions energy: -538.440 where: short stacking energy: -229.577 Base-Backbone interact. energy: -0.270 local terms energy: -245.545863 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -750.066156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.066156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.066156 (E_RNA) where: Base-Base interactions energy: -509.466 where: short stacking energy: -211.793 Base-Backbone interact. energy: -0.668 local terms energy: -239.932226 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -60.784 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -691.076178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.076178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.076178 (E_RNA) where: Base-Base interactions energy: -460.325 where: short stacking energy: -185.744 Base-Backbone interact. energy: 0.027 local terms energy: -230.778670 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -32.801 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -681.811969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.811969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.811969 (E_RNA) where: Base-Base interactions energy: -458.418 where: short stacking energy: -219.800 Base-Backbone interact. energy: -2.514 local terms energy: -220.879653 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -656.450912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.450912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.450912 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -176.966 Base-Backbone interact. energy: -1.651 local terms energy: -217.589462 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -46.732 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -641.765952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.765952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.765952 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.534 local terms energy: -205.227258 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -396.291777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.291777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.291777 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.312 local terms energy: -158.342937 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -233.409279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.409279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.409279 (E_RNA) where: Base-Base interactions energy: -111.380 where: short stacking energy: -80.899 Base-Backbone interact. energy: -0.342 local terms energy: -121.687330 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: 8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -214.782216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.782216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.782216 (E_RNA) where: Base-Base interactions energy: -71.902 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.881 local terms energy: -141.999176 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -844.305709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.305709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.305709 (E_RNA) where: Base-Base interactions energy: -588.218 where: short stacking energy: -234.047 Base-Backbone interact. energy: -0.604 local terms energy: -255.483129 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -72.499 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -784.682375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.682375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.682375 (E_RNA) where: Base-Base interactions energy: -538.244 where: short stacking energy: -234.428 Base-Backbone interact. energy: -0.619 local terms energy: -245.819366 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -763.857170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.857170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.857170 (E_RNA) where: Base-Base interactions energy: -534.432 where: short stacking energy: -215.983 Base-Backbone interact. energy: -0.052 local terms energy: -229.373388 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -695.685925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.685925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.685925 (E_RNA) where: Base-Base interactions energy: -490.249 where: short stacking energy: -189.829 Base-Backbone interact. energy: -1.348 local terms energy: -204.088892 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -26.970 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -659.230310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.230310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.230310 (E_RNA) where: Base-Base interactions energy: -457.309 where: short stacking energy: -205.399 Base-Backbone interact. energy: 1.972 local terms energy: -203.892987 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -54.432 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -615.945228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.945228 (E_RNA) where: Base-Base interactions energy: -417.303 where: short stacking energy: -187.914 Base-Backbone interact. energy: -2.178 local terms energy: -196.464561 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -696.093990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.093990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.093990 (E_RNA) where: Base-Base interactions energy: -493.695 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.195 local terms energy: -202.203461 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -61.776 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -401.156830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.156830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.156830 (E_RNA) where: Base-Base interactions energy: -235.065 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.733 local terms energy: -165.359056 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -27.482 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: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -247.958812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.958812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.958812 (E_RNA) where: Base-Base interactions energy: -110.966 where: short stacking energy: -84.665 Base-Backbone interact. energy: -1.198 local terms energy: -135.794387 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -3.423 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -223.935225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.935225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.935225 (E_RNA) where: Base-Base interactions energy: -73.483 where: short stacking energy: -65.686 Base-Backbone interact. energy: 1.324 local terms energy: -151.775815 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -848.240396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.240396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.240396 (E_RNA) where: Base-Base interactions energy: -585.427 where: short stacking energy: -249.093 Base-Backbone interact. energy: 1.316 local terms energy: -264.128659 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -788.652407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.652407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.652407 (E_RNA) where: Base-Base interactions energy: -558.709 where: short stacking energy: -229.197 Base-Backbone interact. energy: -0.529 local terms energy: -229.415357 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -744.905915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.905915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.905915 (E_RNA) where: Base-Base interactions energy: -517.585 where: short stacking energy: -225.460 Base-Backbone interact. energy: -0.401 local terms energy: -226.920401 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -60.260 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -677.497773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.497773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.497773 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -202.041 Base-Backbone interact. energy: -0.624 local terms energy: -207.129380 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -671.437240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.437240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.437240 (E_RNA) where: Base-Base interactions energy: -473.645 where: short stacking energy: -195.833 Base-Backbone interact. energy: -0.978 local terms energy: -196.814638 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -666.874008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.874008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.874008 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -198.824 Base-Backbone interact. energy: 1.228 local terms energy: -206.459175 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -56.355 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -568.634961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.634961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.634961 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.898 local terms energy: -189.509985 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -41.566 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -410.891948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.891948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.891948 (E_RNA) where: Base-Base interactions energy: -226.964 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.269 local terms energy: -183.659236 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -230.960578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.960578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.960578 (E_RNA) where: Base-Base interactions energy: -87.609 where: short stacking energy: -84.770 Base-Backbone interact. energy: 0.349 local terms energy: -143.700661 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -5.271 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -260.126353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.126353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.126353 (E_RNA) where: Base-Base interactions energy: -136.229 where: short stacking energy: -80.227 Base-Backbone interact. energy: 0.295 local terms energy: -124.192458 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -6.279 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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -849.439661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.439661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.439661 (E_RNA) where: Base-Base interactions energy: -594.361 where: short stacking energy: -244.002 Base-Backbone interact. energy: 0.776 local terms energy: -255.854576 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -72.782 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -797.498011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.498011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.498011 (E_RNA) where: Base-Base interactions energy: -576.639 where: short stacking energy: -228.751 Base-Backbone interact. energy: -1.371 local terms energy: -219.487536 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -783.962085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.962085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.962085 (E_RNA) where: Base-Base interactions energy: -543.782 where: short stacking energy: -231.586 Base-Backbone interact. energy: -0.088 local terms energy: -240.092172 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -675.835530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.835530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.835530 (E_RNA) where: Base-Base interactions energy: -454.721 where: short stacking energy: -192.270 Base-Backbone interact. energy: -0.185 local terms energy: -220.929291 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -52.839 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -720.912750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.912750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.912750 (E_RNA) where: Base-Base interactions energy: -499.228 where: short stacking energy: -213.350 Base-Backbone interact. energy: -0.184 local terms energy: -221.501414 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -636.200246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.200246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.200246 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -173.139 Base-Backbone interact. energy: -2.697 local terms energy: -194.688792 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -39.248 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -586.285369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285369 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.175 local terms energy: -208.437879 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -420.697626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.697626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.697626 (E_RNA) where: Base-Base interactions energy: -260.911 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.353 local terms energy: -159.434192 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -279.405222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.405222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.405222 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.586 local terms energy: -129.092656 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -210.055520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.055520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.055520 (E_RNA) where: Base-Base interactions energy: -76.212 where: short stacking energy: -45.234 Base-Backbone interact. energy: -1.066 local terms energy: -132.777359 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: 4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -844.633958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.633958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.633958 (E_RNA) where: Base-Base interactions energy: -595.126 where: short stacking energy: -245.295 Base-Backbone interact. energy: -0.468 local terms energy: -249.040525 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -781.721209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.721209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.721209 (E_RNA) where: Base-Base interactions energy: -536.295 where: short stacking energy: -236.354 Base-Backbone interact. energy: 2.146 local terms energy: -247.572210 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -73.290 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: 153 Temperature: 1.000000 Total energy: -791.855373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.855373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.855373 (E_RNA) where: Base-Base interactions energy: -555.497 where: short stacking energy: -231.850 Base-Backbone interact. energy: -2.352 local terms energy: -234.005977 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -739.979303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.979303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.979303 (E_RNA) where: Base-Base interactions energy: -518.657 where: short stacking energy: -226.925 Base-Backbone interact. energy: 0.486 local terms energy: -221.807875 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -31.512 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -678.964553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.964553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.964553 (E_RNA) where: Base-Base interactions energy: -466.214 where: short stacking energy: -194.877 Base-Backbone interact. energy: -0.310 local terms energy: -212.440628 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -33.477 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: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -636.560125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.560125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.560125 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.760 local terms energy: -204.951056 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -587.258176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258176 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -162.432 Base-Backbone interact. energy: 0.141 local terms energy: -181.582441 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -44.255 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -405.160906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.160906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.160906 (E_RNA) where: Base-Base interactions energy: -233.561 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.430 local terms energy: -171.169944 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -26.403 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -341.753457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.753457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.753457 (E_RNA) where: Base-Base interactions energy: -186.462 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.326 local terms energy: -154.965366 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -208.406639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.406639 (E_RNA) where: Base-Base interactions energy: -83.024 where: short stacking energy: -81.841 Base-Backbone interact. energy: 2.876 local terms energy: -128.258890 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -855.798223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.798223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.798223 (E_RNA) where: Base-Base interactions energy: -607.452 where: short stacking energy: -249.923 Base-Backbone interact. energy: -0.422 local terms energy: -247.924188 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -788.958911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.958911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.958911 (E_RNA) where: Base-Base interactions energy: -542.499 where: short stacking energy: -233.944 Base-Backbone interact. energy: -0.637 local terms energy: -245.823210 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -771.084957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.084957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.084957 (E_RNA) where: Base-Base interactions energy: -537.150 where: short stacking energy: -220.502 Base-Backbone interact. energy: -0.712 local terms energy: -233.222985 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -747.393476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.393476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.393476 (E_RNA) where: Base-Base interactions energy: -509.189 where: short stacking energy: -226.836 Base-Backbone interact. energy: 1.010 local terms energy: -239.213955 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -69.815 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: 154 Temperature: 1.100000 Total energy: -699.737081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.737081 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -198.933 Base-Backbone interact. energy: -0.199 local terms energy: -209.897380 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -57.627 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -594.980836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.980836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980836 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.411 local terms energy: -183.372447 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -586.041540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041540 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.631 local terms energy: -181.643399 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -34.860 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: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -448.453485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.453485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.453485 (E_RNA) where: Base-Base interactions energy: -260.891 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.833 local terms energy: -186.729020 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -289.112885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.112885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.112885 (E_RNA) where: Base-Base interactions energy: -132.732 where: short stacking energy: -74.458 Base-Backbone interact. energy: 1.991 local terms energy: -158.372564 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -212.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.042281 (E_RNA) where: Base-Base interactions energy: -63.558 where: short stacking energy: -57.177 Base-Backbone interact. energy: 2.894 local terms energy: -151.378541 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -835.728762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.728762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.728762 (E_RNA) where: Base-Base interactions energy: -577.639 where: short stacking energy: -233.201 Base-Backbone interact. energy: 1.346 local terms energy: -259.435867 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -70.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -802.677190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.677190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.677190 (E_RNA) where: Base-Base interactions energy: -559.817 where: short stacking energy: -236.428 Base-Backbone interact. energy: 0.808 local terms energy: -243.668186 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -77.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -784.695363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.695363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.695363 (E_RNA) where: Base-Base interactions energy: -544.774 where: short stacking energy: -235.433 Base-Backbone interact. energy: -0.433 local terms energy: -239.487673 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -737.589652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.589652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.589652 (E_RNA) where: Base-Base interactions energy: -501.342 where: short stacking energy: -237.726 Base-Backbone interact. energy: 2.404 local terms energy: -238.652390 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -32.639 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -690.798649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.798649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.798649 (E_RNA) where: Base-Base interactions energy: -473.483 where: short stacking energy: -196.161 Base-Backbone interact. energy: -0.660 local terms energy: -216.656443 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -610.116506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.116506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.116506 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -195.575 Base-Backbone interact. energy: -1.177 local terms energy: -199.498889 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -586.041573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041573 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.434 local terms energy: -182.214409 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -476.669568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.669568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.669568 (E_RNA) where: Base-Base interactions energy: -293.033 where: short stacking energy: -152.084 Base-Backbone interact. energy: 0.842 local terms energy: -184.478762 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -38.392 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -318.838916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.838916 (E_RNA) where: Base-Base interactions energy: -171.013 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.315 local terms energy: -147.511806 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -13.838 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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -198.914175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.914175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.914175 (E_RNA) where: Base-Base interactions energy: -64.893 where: short stacking energy: -58.484 Base-Backbone interact. energy: -1.945 local terms energy: -132.076227 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -1.252 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -841.764367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.764367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.764367 (E_RNA) where: Base-Base interactions energy: -590.837 where: short stacking energy: -236.639 Base-Backbone interact. energy: -0.845 local terms energy: -250.082414 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -67.426 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -783.584453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.584453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.584453 (E_RNA) where: Base-Base interactions energy: -533.415 where: short stacking energy: -238.578 Base-Backbone interact. energy: -0.682 local terms energy: -249.487131 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -785.509146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.509146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.509146 (E_RNA) where: Base-Base interactions energy: -550.283 where: short stacking energy: -237.518 Base-Backbone interact. energy: -1.917 local terms energy: -233.309482 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -65.496 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: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -748.307930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.307930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.307930 (E_RNA) where: Base-Base interactions energy: -519.628 where: short stacking energy: -230.021 Base-Backbone interact. energy: -0.190 local terms energy: -228.490346 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -62.962 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -711.165736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.165736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.165736 (E_RNA) where: Base-Base interactions energy: -497.297 where: short stacking energy: -194.319 Base-Backbone interact. energy: 1.202 local terms energy: -215.070189 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -560.809554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809554 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -167.131 Base-Backbone interact. energy: 1.610 local terms energy: -199.428750 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -42.565 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -484.436772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.436772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.436772 (E_RNA) where: Base-Base interactions energy: -311.317 where: short stacking energy: -149.578 Base-Backbone interact. energy: -1.260 local terms energy: -171.859055 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -596.512211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512211 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -168.782 Base-Backbone interact. energy: -1.043 local terms energy: -176.192426 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -42.453 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -325.889537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.889537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.889537 (E_RNA) where: Base-Base interactions energy: -190.065 where: short stacking energy: -99.497 Base-Backbone interact. energy: 0.788 local terms energy: -136.613424 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -4.842 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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -197.701154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.701154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.701154 (E_RNA) where: Base-Base interactions energy: -67.435 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.818 local terms energy: -129.448269 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: 8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -857.162379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.162379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.162379 (E_RNA) where: Base-Base interactions energy: -607.024 where: short stacking energy: -250.847 Base-Backbone interact. energy: 0.479 local terms energy: -250.617779 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -75.440 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: 157 Temperature: 0.950000 Total energy: -780.477615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.477615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.477615 (E_RNA) where: Base-Base interactions energy: -549.988 where: short stacking energy: -216.637 Base-Backbone interact. energy: -1.085 local terms energy: -229.404463 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -59.380 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -761.444890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.444890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.444890 (E_RNA) where: Base-Base interactions energy: -518.548 where: short stacking energy: -226.097 Base-Backbone interact. energy: -0.074 local terms energy: -242.822630 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -71.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -747.826697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.826697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.826697 (E_RNA) where: Base-Base interactions energy: -530.025 where: short stacking energy: -213.403 Base-Backbone interact. energy: -0.664 local terms energy: -217.137297 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -732.156661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.156661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.156661 (E_RNA) where: Base-Base interactions energy: -502.025 where: short stacking energy: -220.896 Base-Backbone interact. energy: -0.681 local terms energy: -229.450590 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -59.831 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.292726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.292726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292726 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.576 local terms energy: -196.426011 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -25.452 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -459.104708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.104708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.104708 (E_RNA) where: Base-Base interactions energy: -286.049 where: short stacking energy: -120.106 Base-Backbone interact. energy: -1.376 local terms energy: -171.679888 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -607.534003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.534003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.534003 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.887 local terms energy: -177.017023 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -42.626 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: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -314.693318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.693318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.693318 (E_RNA) where: Base-Base interactions energy: -161.252 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.296 local terms energy: -153.145194 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -11.323 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -200.521162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.521162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.521162 (E_RNA) where: Base-Base interactions energy: -79.241 where: short stacking energy: -51.052 Base-Backbone interact. energy: -1.161 local terms energy: -120.118732 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: 9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -830.823156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.823156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.823156 (E_RNA) where: Base-Base interactions energy: -578.968 where: short stacking energy: -237.581 Base-Backbone interact. energy: 0.189 local terms energy: -252.044307 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -790.399643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.399643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.399643 (E_RNA) where: Base-Base interactions energy: -560.687 where: short stacking energy: -212.916 Base-Backbone interact. energy: -0.492 local terms energy: -229.220926 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -53.483 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -775.715701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.715701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.715701 (E_RNA) where: Base-Base interactions energy: -531.207 where: short stacking energy: -224.738 Base-Backbone interact. energy: -0.154 local terms energy: -244.354536 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -72.399 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -739.788572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.788572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.788572 (E_RNA) where: Base-Base interactions energy: -516.263 where: short stacking energy: -214.183 Base-Backbone interact. energy: -0.584 local terms energy: -222.941893 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -54.284 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -739.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.277737 (E_RNA) where: Base-Base interactions energy: -526.300 where: short stacking energy: -233.153 Base-Backbone interact. energy: -0.323 local terms energy: -212.654587 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -60.615 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -600.525914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525914 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -174.518 Base-Backbone interact. energy: -1.806 local terms energy: -195.190688 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -552.879648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879648 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.468 local terms energy: -168.658397 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -439.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.466257 (E_RNA) where: Base-Base interactions energy: -281.000 where: short stacking energy: -122.416 Base-Backbone interact. energy: 1.620 local terms energy: -160.087047 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -19.978 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -336.803978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.803978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.803978 (E_RNA) where: Base-Base interactions energy: -185.511 where: short stacking energy: -102.312 Base-Backbone interact. energy: -1.101 local terms energy: -150.191594 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -234.308751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308751 (E_RNA) where: Base-Base interactions energy: -100.843 where: short stacking energy: -68.743 Base-Backbone interact. energy: -1.104 local terms energy: -132.361004 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: 7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -840.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.362775 (E_RNA) where: Base-Base interactions energy: -572.492 where: short stacking energy: -243.110 Base-Backbone interact. energy: 0.514 local terms energy: -268.384584 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -823.555927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.555927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.555927 (E_RNA) where: Base-Base interactions energy: -586.839 where: short stacking energy: -232.357 Base-Backbone interact. energy: -1.471 local terms energy: -235.245500 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -764.624619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.624619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.624619 (E_RNA) where: Base-Base interactions energy: -526.778 where: short stacking energy: -211.088 Base-Backbone interact. energy: -0.236 local terms energy: -237.610537 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -60.644 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -756.994147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.994147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.994147 (E_RNA) where: Base-Base interactions energy: -525.247 where: short stacking energy: -225.148 Base-Backbone interact. energy: -1.865 local terms energy: -229.882568 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -31.575 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -724.351384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.351384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.351384 (E_RNA) where: Base-Base interactions energy: -494.544 where: short stacking energy: -218.803 Base-Backbone interact. energy: 1.349 local terms energy: -231.156351 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -27.945 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -598.258576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.258576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258576 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -174.688 Base-Backbone interact. energy: -0.375 local terms energy: -202.825525 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -25.966 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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -572.212390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.212390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212390 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -169.438 Base-Backbone interact. energy: -1.868 local terms energy: -184.466609 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -423.962958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.962958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.962958 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.825 local terms energy: -161.417925 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -14.888 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -364.725289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.725289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.725289 (E_RNA) where: Base-Base interactions energy: -191.493 where: short stacking energy: -116.080 Base-Backbone interact. energy: 0.315 local terms energy: -173.547361 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -35.547 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -220.925473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.925473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.925473 (E_RNA) where: Base-Base interactions energy: -98.543 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.920 local terms energy: -121.462208 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -0.905 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: 160 Temperature: 0.900000 Total energy: -834.599437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.599437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.599437 (E_RNA) where: Base-Base interactions energy: -592.568 where: short stacking energy: -236.633 Base-Backbone interact. energy: -0.466 local terms energy: -241.564526 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -70.413 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -828.683530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.683530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.683530 (E_RNA) where: Base-Base interactions energy: -579.658 where: short stacking energy: -245.709 Base-Backbone interact. energy: 0.956 local terms energy: -249.981131 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -780.344755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.344755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.344755 (E_RNA) where: Base-Base interactions energy: -548.153 where: short stacking energy: -222.941 Base-Backbone interact. energy: -0.707 local terms energy: -231.483989 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -758.002974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.002974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.002974 (E_RNA) where: Base-Base interactions energy: -537.107 where: short stacking energy: -233.594 Base-Backbone interact. energy: -1.563 local terms energy: -219.333156 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -730.908050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.908050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.908050 (E_RNA) where: Base-Base interactions energy: -510.442 where: short stacking energy: -225.996 Base-Backbone interact. energy: 1.445 local terms energy: -221.910929 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -63.526 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: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -566.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405812 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -173.398 Base-Backbone interact. energy: -1.034 local terms energy: -184.073117 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -518.951322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.951322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.951322 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.943 local terms energy: -177.739837 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -438.279518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.279518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279518 (E_RNA) where: Base-Base interactions energy: -274.477 where: short stacking energy: -116.411 Base-Backbone interact. energy: 0.828 local terms energy: -164.629797 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -348.658814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.658814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.658814 (E_RNA) where: Base-Base interactions energy: -202.313 where: short stacking energy: -105.760 Base-Backbone interact. energy: 2.202 local terms energy: -148.547604 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -17.105 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -235.364561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.364561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.364561 (E_RNA) where: Base-Base interactions energy: -95.782 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.922 local terms energy: -138.660570 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -834.506111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.506111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.506111 (E_RNA) where: Base-Base interactions energy: -595.922 where: short stacking energy: -225.317 Base-Backbone interact. energy: -1.251 local terms energy: -237.333299 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -62.193 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -815.228208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.228208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.228208 (E_RNA) where: Base-Base interactions energy: -600.865 where: short stacking energy: -233.932 Base-Backbone interact. energy: -0.813 local terms energy: -213.549983 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -67.945 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: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -786.370387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.370387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.370387 (E_RNA) where: Base-Base interactions energy: -549.892 where: short stacking energy: -225.328 Base-Backbone interact. energy: -0.162 local terms energy: -236.316105 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -764.954644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.954644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.954644 (E_RNA) where: Base-Base interactions energy: -521.784 where: short stacking energy: -235.609 Base-Backbone interact. energy: -0.584 local terms energy: -242.587411 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -68.392 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -717.322856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.322856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.322856 (E_RNA) where: Base-Base interactions energy: -487.885 where: short stacking energy: -216.994 Base-Backbone interact. energy: -0.843 local terms energy: -228.594682 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -33.968 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -572.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.655426 (E_RNA) where: Base-Base interactions energy: -366.687 where: short stacking energy: -165.451 Base-Backbone interact. energy: -1.265 local terms energy: -204.704148 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -41.723 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -553.048619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048619 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -140.264 Base-Backbone interact. energy: -1.507 local terms energy: -189.840904 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -447.652394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.652394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.652394 (E_RNA) where: Base-Base interactions energy: -278.414 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.711 local terms energy: -168.527258 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -320.550151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.550151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.550151 (E_RNA) where: Base-Base interactions energy: -163.717 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.215 local terms energy: -156.618844 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -15.739 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -219.741028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.741028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.741028 (E_RNA) where: Base-Base interactions energy: -91.695 where: short stacking energy: -73.035 Base-Backbone interact. energy: 1.642 local terms energy: -129.687690 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -838.239228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.239228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.239228 (E_RNA) where: Base-Base interactions energy: -603.807 where: short stacking energy: -227.224 Base-Backbone interact. energy: -0.786 local terms energy: -233.646802 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -817.735996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.735996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.735996 (E_RNA) where: Base-Base interactions energy: -581.003 where: short stacking energy: -251.510 Base-Backbone interact. energy: -1.006 local terms energy: -235.727674 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -69.341 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -779.249295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.249295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.249295 (E_RNA) where: Base-Base interactions energy: -534.347 where: short stacking energy: -231.446 Base-Backbone interact. energy: -0.076 local terms energy: -244.826947 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -790.385879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.385879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.385879 (E_RNA) where: Base-Base interactions energy: -549.021 where: short stacking energy: -233.693 Base-Backbone interact. energy: -1.130 local terms energy: -240.235037 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -738.590011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.590011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.590011 (E_RNA) where: Base-Base interactions energy: -502.174 where: short stacking energy: -225.831 Base-Backbone interact. energy: -0.809 local terms energy: -235.606979 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -64.236 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -599.468520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468520 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -191.459 Base-Backbone interact. energy: -1.023 local terms energy: -194.728225 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -592.944788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944788 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -166.756 Base-Backbone interact. energy: -1.724 local terms energy: -170.406170 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -495.496355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496355 (E_RNA) where: Base-Base interactions energy: -325.051 where: short stacking energy: -150.305 Base-Backbone interact. energy: 0.594 local terms energy: -171.039669 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -28.701 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -316.613762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.613762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.613762 (E_RNA) where: Base-Base interactions energy: -156.735 where: short stacking energy: -94.382 Base-Backbone interact. energy: 2.146 local terms energy: -162.024277 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -22.190 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -251.760102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.760102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.760102 (E_RNA) where: Base-Base interactions energy: -119.259 where: short stacking energy: -90.883 Base-Backbone interact. energy: 0.009 local terms energy: -132.510120 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -837.152816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.152816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.152816 (E_RNA) where: Base-Base interactions energy: -592.097 where: short stacking energy: -240.055 Base-Backbone interact. energy: -1.911 local terms energy: -243.144945 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -787.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.278167 (E_RNA) where: Base-Base interactions energy: -544.403 where: short stacking energy: -238.917 Base-Backbone interact. energy: -0.214 local terms energy: -242.661300 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -801.611542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.611542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.611542 (E_RNA) where: Base-Base interactions energy: -569.397 where: short stacking energy: -231.027 Base-Backbone interact. energy: 2.185 local terms energy: -234.399689 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -752.080905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.080905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.080905 (E_RNA) where: Base-Base interactions energy: -537.757 where: short stacking energy: -219.182 Base-Backbone interact. energy: 1.646 local terms energy: -215.970637 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -774.560191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.560191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.560191 (E_RNA) where: Base-Base interactions energy: -558.495 where: short stacking energy: -229.985 Base-Backbone interact. energy: 0.485 local terms energy: -216.550465 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -591.828676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828676 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -177.751 Base-Backbone interact. energy: -1.152 local terms energy: -205.091603 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -548.943309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.943309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.943309 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -163.058 Base-Backbone interact. energy: -1.700 local terms energy: -176.649105 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -491.446967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.446967 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -141.875 Base-Backbone interact. energy: -1.432 local terms energy: -172.418493 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -287.970335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.970335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.970335 (E_RNA) where: Base-Base interactions energy: -142.731 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.832 local terms energy: -144.407294 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -7.275 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -226.733266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.733266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.733266 (E_RNA) where: Base-Base interactions energy: -91.149 where: short stacking energy: -66.362 Base-Backbone interact. energy: -0.010 local terms energy: -135.574196 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -836.768014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.768014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.768014 (E_RNA) where: Base-Base interactions energy: -589.976 where: short stacking energy: -242.615 Base-Backbone interact. energy: -1.406 local terms energy: -245.385981 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -783.202669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.202669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.202669 (E_RNA) where: Base-Base interactions energy: -552.083 where: short stacking energy: -246.366 Base-Backbone interact. energy: -0.163 local terms energy: -230.957052 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -68.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -797.411366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.411366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.411366 (E_RNA) where: Base-Base interactions energy: -564.968 where: short stacking energy: -226.653 Base-Backbone interact. energy: 0.218 local terms energy: -232.661766 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -763.961255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.961255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.961255 (E_RNA) where: Base-Base interactions energy: -530.666 where: short stacking energy: -238.049 Base-Backbone interact. energy: -0.810 local terms energy: -232.485356 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -750.816836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.816836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.816836 (E_RNA) where: Base-Base interactions energy: -519.760 where: short stacking energy: -207.345 Base-Backbone interact. energy: -0.079 local terms energy: -230.977807 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -605.974719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974719 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -180.251 Base-Backbone interact. energy: -0.879 local terms energy: -199.487272 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -506.813506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.813506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.813506 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -152.643 Base-Backbone interact. energy: 1.452 local terms energy: -175.588282 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -544.684488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.684488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684488 (E_RNA) where: Base-Base interactions energy: -362.841 where: short stacking energy: -146.708 Base-Backbone interact. energy: 0.822 local terms energy: -182.665900 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -30.402 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -299.329734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.329734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.329734 (E_RNA) where: Base-Base interactions energy: -127.739 where: short stacking energy: -81.247 Base-Backbone interact. energy: 0.431 local terms energy: -172.021702 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -227.368865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.368865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.368865 (E_RNA) where: Base-Base interactions energy: -95.849 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.762 local terms energy: -130.758451 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -840.840985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.840985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.840985 (E_RNA) where: Base-Base interactions energy: -588.069 where: short stacking energy: -238.747 Base-Backbone interact. energy: -1.275 local terms energy: -251.496869 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -807.598804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.598804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.598804 (E_RNA) where: Base-Base interactions energy: -560.658 where: short stacking energy: -251.425 Base-Backbone interact. energy: -0.633 local terms energy: -246.308039 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -71.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -791.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.940730 (E_RNA) where: Base-Base interactions energy: -547.710 where: short stacking energy: -228.034 Base-Backbone interact. energy: -0.335 local terms energy: -243.894932 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -71.703 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -760.440375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.440375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.440375 (E_RNA) where: Base-Base interactions energy: -520.357 where: short stacking energy: -225.776 Base-Backbone interact. energy: -0.727 local terms energy: -239.356777 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -732.992411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.992411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.992411 (E_RNA) where: Base-Base interactions energy: -522.654 where: short stacking energy: -225.201 Base-Backbone interact. energy: -0.686 local terms energy: -209.652234 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -599.811807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811807 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -172.354 Base-Backbone interact. energy: 0.199 local terms energy: -204.991636 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -483.712750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.712750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.712750 (E_RNA) where: Base-Base interactions energy: -312.822 where: short stacking energy: -158.201 Base-Backbone interact. energy: 0.570 local terms energy: -171.460472 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -33.628 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -545.404793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404793 (E_RNA) where: Base-Base interactions energy: -361.755 where: short stacking energy: -148.698 Base-Backbone interact. energy: -2.420 local terms energy: -181.229757 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -16.786 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -293.920358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.920358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.920358 (E_RNA) where: Base-Base interactions energy: -152.115 where: short stacking energy: -84.283 Base-Backbone interact. energy: -1.845 local terms energy: -139.960455 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -206.366214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.366214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.366214 (E_RNA) where: Base-Base interactions energy: -82.675 where: short stacking energy: -62.742 Base-Backbone interact. energy: 1.656 local terms energy: -125.346532 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -843.061860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.061860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.061860 (E_RNA) where: Base-Base interactions energy: -592.507 where: short stacking energy: -239.180 Base-Backbone interact. energy: -1.616 local terms energy: -248.938506 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -61.703 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -796.938990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.938990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.938990 (E_RNA) where: Base-Base interactions energy: -548.682 where: short stacking energy: -241.304 Base-Backbone interact. energy: -0.570 local terms energy: -247.686808 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -69.759 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: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -798.479676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.479676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.479676 (E_RNA) where: Base-Base interactions energy: -561.671 where: short stacking energy: -233.749 Base-Backbone interact. energy: 0.873 local terms energy: -237.681336 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -763.090860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.090860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.090860 (E_RNA) where: Base-Base interactions energy: -517.863 where: short stacking energy: -217.004 Base-Backbone interact. energy: -1.307 local terms energy: -243.920665 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -738.627743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.627743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.627743 (E_RNA) where: Base-Base interactions energy: -504.270 where: short stacking energy: -209.366 Base-Backbone interact. energy: -0.855 local terms energy: -233.502660 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -598.273351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273351 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.367 local terms energy: -206.106230 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -46.189 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -555.482493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482493 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -163.905 Base-Backbone interact. energy: -2.120 local terms energy: -190.006410 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -491.427334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.427334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.427334 (E_RNA) where: Base-Base interactions energy: -305.021 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.684 local terms energy: -185.722484 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -294.510912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.510912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.510912 (E_RNA) where: Base-Base interactions energy: -144.373 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.881 local terms energy: -149.256830 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -211.708114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.708114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.708114 (E_RNA) where: Base-Base interactions energy: -97.466 where: short stacking energy: -62.866 Base-Backbone interact. energy: 5.613 local terms energy: -119.855534 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: 8.314 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -842.212577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.212577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.212577 (E_RNA) where: Base-Base interactions energy: -597.368 where: short stacking energy: -241.769 Base-Backbone interact. energy: 0.151 local terms energy: -244.995658 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -814.943401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.943401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.943401 (E_RNA) where: Base-Base interactions energy: -574.466 where: short stacking energy: -234.859 Base-Backbone interact. energy: -0.607 local terms energy: -239.869720 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -69.809 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -782.275812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.275812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.275812 (E_RNA) where: Base-Base interactions energy: -538.863 where: short stacking energy: -244.678 Base-Backbone interact. energy: -1.434 local terms energy: -241.978977 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -756.410803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.410803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.410803 (E_RNA) where: Base-Base interactions energy: -533.461 where: short stacking energy: -220.199 Base-Backbone interact. energy: -0.497 local terms energy: -222.452301 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -701.983192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.983192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.983192 (E_RNA) where: Base-Base interactions energy: -494.581 where: short stacking energy: -191.792 Base-Backbone interact. energy: 0.439 local terms energy: -207.841730 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -607.687484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.687484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.687484 (E_RNA) where: Base-Base interactions energy: -398.870 where: short stacking energy: -182.447 Base-Backbone interact. energy: -1.847 local terms energy: -206.969935 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -43.414 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -549.457193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457193 (E_RNA) where: Base-Base interactions energy: -357.721 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.841 local terms energy: -190.895055 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -43.377 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: 167 Temperature: 1.250000 Total energy: -469.172556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.172556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.172556 (E_RNA) where: Base-Base interactions energy: -300.208 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.421 local terms energy: -168.543307 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -25.968 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -324.907027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.907027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.907027 (E_RNA) where: Base-Base interactions energy: -173.556 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.812 local terms energy: -150.539649 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -251.569903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.569903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.569903 (E_RNA) where: Base-Base interactions energy: -118.823 where: short stacking energy: -76.122 Base-Backbone interact. energy: -2.088 local terms energy: -130.659220 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -0.385 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -844.286601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.286601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.286601 (E_RNA) where: Base-Base interactions energy: -585.256 where: short stacking energy: -230.306 Base-Backbone interact. energy: -1.130 local terms energy: -257.899994 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -70.344 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: 168 Temperature: 0.950000 Total energy: -812.695577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.695577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.695577 (E_RNA) where: Base-Base interactions energy: -578.203 where: short stacking energy: -237.243 Base-Backbone interact. energy: 4.092 local terms energy: -238.584165 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -781.047952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.047952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.047952 (E_RNA) where: Base-Base interactions energy: -524.475 where: short stacking energy: -231.039 Base-Backbone interact. energy: 0.683 local terms energy: -257.255362 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -71.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -742.038941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.038941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.038941 (E_RNA) where: Base-Base interactions energy: -525.495 where: short stacking energy: -222.495 Base-Backbone interact. energy: -0.178 local terms energy: -216.365994 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -60.954 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -594.777033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777033 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -181.955 Base-Backbone interact. energy: -0.956 local terms energy: -201.799236 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -711.587424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.587424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.587424 (E_RNA) where: Base-Base interactions energy: -498.590 where: short stacking energy: -212.540 Base-Backbone interact. energy: -0.953 local terms energy: -212.044451 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -56.288 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -563.103657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103657 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -168.121 Base-Backbone interact. energy: 0.714 local terms energy: -174.134400 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -472.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.153287 (E_RNA) where: Base-Base interactions energy: -290.579 where: short stacking energy: -143.799 Base-Backbone interact. energy: -1.483 local terms energy: -180.090994 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -24.775 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -309.281497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.281497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.281497 (E_RNA) where: Base-Base interactions energy: -163.729 where: short stacking energy: -89.212 Base-Backbone interact. energy: 1.596 local terms energy: -147.148585 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -200.251639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.251639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.251639 (E_RNA) where: Base-Base interactions energy: -85.150 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.159 local terms energy: -114.943140 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: 3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -834.210960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.210960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.210960 (E_RNA) where: Base-Base interactions energy: -576.128 where: short stacking energy: -246.123 Base-Backbone interact. energy: -0.895 local terms energy: -257.187768 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -829.855670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.855670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.855670 (E_RNA) where: Base-Base interactions energy: -590.093 where: short stacking energy: -234.845 Base-Backbone interact. energy: 4.135 local terms energy: -243.897925 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -37.482 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -788.957743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.957743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.957743 (E_RNA) where: Base-Base interactions energy: -539.317 where: short stacking energy: -237.901 Base-Backbone interact. energy: 1.428 local terms energy: -251.068829 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -74.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -775.010941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.010941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.010941 (E_RNA) where: Base-Base interactions energy: -529.232 where: short stacking energy: -231.819 Base-Backbone interact. energy: -2.537 local terms energy: -243.242117 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -624.358391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.358391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.358391 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -195.735 Base-Backbone interact. energy: -0.114 local terms energy: -196.123372 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.992 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -699.659075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.659075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.659075 (E_RNA) where: Base-Base interactions energy: -489.583 where: short stacking energy: -199.345 Base-Backbone interact. energy: 2.467 local terms energy: -212.542969 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -474.251717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.251717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.251717 (E_RNA) where: Base-Base interactions energy: -302.822 where: short stacking energy: -145.767 Base-Backbone interact. energy: 0.536 local terms energy: -171.966093 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -472.329287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.329287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.329287 (E_RNA) where: Base-Base interactions energy: -292.011 where: short stacking energy: -133.436 Base-Backbone interact. energy: 0.424 local terms energy: -180.741856 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -27.485 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -330.304757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.304757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.304757 (E_RNA) where: Base-Base interactions energy: -168.515 where: short stacking energy: -82.821 Base-Backbone interact. energy: -1.588 local terms energy: -160.201971 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.070 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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -199.617138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.617138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.617138 (E_RNA) where: Base-Base interactions energy: -78.648 where: short stacking energy: -67.569 Base-Backbone interact. energy: 0.441 local terms energy: -121.409627 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: 5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -831.808431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.808431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.808431 (E_RNA) where: Base-Base interactions energy: -578.662 where: short stacking energy: -244.497 Base-Backbone interact. energy: -1.460 local terms energy: -251.687241 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -71.474 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -827.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.762656 (E_RNA) where: Base-Base interactions energy: -584.622 where: short stacking energy: -244.914 Base-Backbone interact. energy: 0.430 local terms energy: -243.570273 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -782.048593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.048593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.048593 (E_RNA) where: Base-Base interactions energy: -535.960 where: short stacking energy: -235.411 Base-Backbone interact. energy: -1.210 local terms energy: -244.878245 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -71.695 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -790.486394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.486394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.486394 (E_RNA) where: Base-Base interactions energy: -552.801 where: short stacking energy: -215.732 Base-Backbone interact. energy: -0.313 local terms energy: -237.372834 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -722.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.943756 (E_RNA) where: Base-Base interactions energy: -505.548 where: short stacking energy: -198.697 Base-Backbone interact. energy: -0.373 local terms energy: -217.023120 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -606.022924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.022924 (E_RNA) where: Base-Base interactions energy: -391.271 where: short stacking energy: -174.120 Base-Backbone interact. energy: -1.561 local terms energy: -213.191700 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -612.063122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.063122 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.540 local terms energy: -195.891572 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -33.920 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -439.740617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.740617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.740617 (E_RNA) where: Base-Base interactions energy: -255.212 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.708 local terms energy: -183.820636 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -21.201 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -303.338228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.338228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.338228 (E_RNA) where: Base-Base interactions energy: -147.749 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.260 local terms energy: -155.329417 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -219.289027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.289027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.289027 (E_RNA) where: Base-Base interactions energy: -85.282 where: short stacking energy: -65.219 Base-Backbone interact. energy: -1.229 local terms energy: -132.777380 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: 2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -846.833882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.833882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.833882 (E_RNA) where: Base-Base interactions energy: -578.551 where: short stacking energy: -234.336 Base-Backbone interact. energy: -1.050 local terms energy: -267.232609 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -67.711 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: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -797.774855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.774855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.774855 (E_RNA) where: Base-Base interactions energy: -547.352 where: short stacking energy: -231.528 Base-Backbone interact. energy: -0.389 local terms energy: -250.034066 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -815.368399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.368399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.368399 (E_RNA) where: Base-Base interactions energy: -581.314 where: short stacking energy: -234.796 Base-Backbone interact. energy: -0.438 local terms energy: -233.616427 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -68.003 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -817.174940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.174940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.174940 (E_RNA) where: Base-Base interactions energy: -568.853 where: short stacking energy: -235.400 Base-Backbone interact. energy: -2.210 local terms energy: -246.111301 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -75.806 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: 171 Temperature: 1.100000 Total energy: -741.269379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.269379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.269379 (E_RNA) where: Base-Base interactions energy: -514.959 where: short stacking energy: -216.343 Base-Backbone interact. energy: -0.865 local terms energy: -225.444585 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -670.957954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.957954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.957954 (E_RNA) where: Base-Base interactions energy: -458.002 where: short stacking energy: -196.193 Base-Backbone interact. energy: -0.368 local terms energy: -212.588399 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -49.619 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -564.892983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892983 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.847 local terms energy: -207.331693 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -444.100392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.100392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.100392 (E_RNA) where: Base-Base interactions energy: -286.253 where: short stacking energy: -127.707 Base-Backbone interact. energy: 1.211 local terms energy: -159.057572 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -290.230891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.230891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230891 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -75.501 Base-Backbone interact. energy: 0.124 local terms energy: -131.643701 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -218.413850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.413850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.413850 (E_RNA) where: Base-Base interactions energy: -90.379 where: short stacking energy: -79.712 Base-Backbone interact. energy: 0.224 local terms energy: -128.258723 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -847.886966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.886966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.886966 (E_RNA) where: Base-Base interactions energy: -591.014 where: short stacking energy: -241.736 Base-Backbone interact. energy: -2.147 local terms energy: -254.725545 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -777.743786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.743786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.743786 (E_RNA) where: Base-Base interactions energy: -539.023 where: short stacking energy: -234.640 Base-Backbone interact. energy: -0.626 local terms energy: -238.094887 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -36.023 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -823.742196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.742196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.742196 (E_RNA) where: Base-Base interactions energy: -557.959 where: short stacking energy: -229.784 Base-Backbone interact. energy: -0.500 local terms energy: -265.282842 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -64.186 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -789.796557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.796557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.796557 (E_RNA) where: Base-Base interactions energy: -557.308 where: short stacking energy: -222.519 Base-Backbone interact. energy: 2.852 local terms energy: -235.340631 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -725.149273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.149273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.149273 (E_RNA) where: Base-Base interactions energy: -527.637 where: short stacking energy: -215.947 Base-Backbone interact. energy: -0.778 local terms energy: -196.734636 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -57.433 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -703.010182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.010182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.010182 (E_RNA) where: Base-Base interactions energy: -494.421 where: short stacking energy: -200.482 Base-Backbone interact. energy: -0.691 local terms energy: -207.898625 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -52.254 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -460.884872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.884872 (E_RNA) where: Base-Base interactions energy: -288.309 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.454 local terms energy: -172.122471 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -526.531049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.531049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531049 (E_RNA) where: Base-Base interactions energy: -338.547 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.705 local terms energy: -187.278793 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -333.916858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.916858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.916858 (E_RNA) where: Base-Base interactions energy: -162.903 where: short stacking energy: -98.753 Base-Backbone interact. energy: -1.093 local terms energy: -169.921298 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -10.655 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -216.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.816295 (E_RNA) where: Base-Base interactions energy: -92.520 where: short stacking energy: -64.530 Base-Backbone interact. energy: 3.253 local terms energy: -127.549537 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: 5.905 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: 173 Temperature: 0.900000 Total energy: -848.105252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.105252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.105252 (E_RNA) where: Base-Base interactions energy: -609.751 where: short stacking energy: -251.875 Base-Backbone interact. energy: -0.478 local terms energy: -237.876291 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -71.202 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -804.507805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.507805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.507805 (E_RNA) where: Base-Base interactions energy: -556.005 where: short stacking energy: -248.560 Base-Backbone interact. energy: 0.690 local terms energy: -249.192709 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -771.079131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.079131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.079131 (E_RNA) where: Base-Base interactions energy: -525.226 where: short stacking energy: -225.098 Base-Backbone interact. energy: -0.143 local terms energy: -245.709579 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -72.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -792.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.296604 (E_RNA) where: Base-Base interactions energy: -562.150 where: short stacking energy: -223.178 Base-Backbone interact. energy: -0.750 local terms energy: -229.395758 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -733.290576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.290576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.290576 (E_RNA) where: Base-Base interactions energy: -517.440 where: short stacking energy: -208.915 Base-Backbone interact. energy: -0.590 local terms energy: -215.259705 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -28.746 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -705.467615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.467615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.467615 (E_RNA) where: Base-Base interactions energy: -492.732 where: short stacking energy: -203.576 Base-Backbone interact. energy: -1.387 local terms energy: -211.348628 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -58.665 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -456.694649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694649 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.238 local terms energy: -160.359022 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -552.045834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045834 (E_RNA) where: Base-Base interactions energy: -352.062 where: short stacking energy: -168.666 Base-Backbone interact. energy: 1.286 local terms energy: -201.269475 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.563 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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -318.333208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.333208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.333208 (E_RNA) where: Base-Base interactions energy: -164.066 where: short stacking energy: -101.706 Base-Backbone interact. energy: -2.417 local terms energy: -151.850429 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -20.536 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -235.070173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.070173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.070173 (E_RNA) where: Base-Base interactions energy: -112.275 where: short stacking energy: -70.956 Base-Backbone interact. energy: 1.258 local terms energy: -124.052934 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -821.604755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.604755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.604755 (E_RNA) where: Base-Base interactions energy: -559.152 where: short stacking energy: -246.659 Base-Backbone interact. energy: 0.096 local terms energy: -262.549083 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -72.572 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: 174 Temperature: 0.950000 Total energy: -831.203292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.203292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.203292 (E_RNA) where: Base-Base interactions energy: -586.018 where: short stacking energy: -237.288 Base-Backbone interact. energy: -1.112 local terms energy: -244.072696 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -68.833 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -796.170910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.170910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.170910 (E_RNA) where: Base-Base interactions energy: -546.380 where: short stacking energy: -238.971 Base-Backbone interact. energy: -0.228 local terms energy: -249.562910 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -779.826072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.826072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.826072 (E_RNA) where: Base-Base interactions energy: -548.554 where: short stacking energy: -224.464 Base-Backbone interact. energy: -1.025 local terms energy: -230.247076 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -731.698367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.698367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.698367 (E_RNA) where: Base-Base interactions energy: -517.163 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.211 local terms energy: -214.323625 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -737.515889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.515889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.515889 (E_RNA) where: Base-Base interactions energy: -516.062 where: short stacking energy: -211.481 Base-Backbone interact. energy: 0.389 local terms energy: -221.842650 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -522.624719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624719 (E_RNA) where: Base-Base interactions energy: -329.973 where: short stacking energy: -126.569 Base-Backbone interact. energy: 0.699 local terms energy: -193.350800 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -29.637 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -420.356826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.356826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.356826 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -119.497 Base-Backbone interact. energy: -1.033 local terms energy: -166.617721 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -26.872 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: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -325.260079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.260079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.260079 (E_RNA) where: Base-Base interactions energy: -169.112 where: short stacking energy: -87.161 Base-Backbone interact. energy: -1.172 local terms energy: -154.976172 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -11.201 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -211.105411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.105411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.105411 (E_RNA) where: Base-Base interactions energy: -79.379 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.195 local terms energy: -131.531315 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -8.962 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -830.072070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.072070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.072070 (E_RNA) where: Base-Base interactions energy: -578.979 where: short stacking energy: -247.980 Base-Backbone interact. energy: -1.529 local terms energy: -249.564273 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -829.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.423937 (E_RNA) where: Base-Base interactions energy: -576.369 where: short stacking energy: -240.159 Base-Backbone interact. energy: -2.248 local terms energy: -250.806823 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -69.623 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -781.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.372938 (E_RNA) where: Base-Base interactions energy: -525.159 where: short stacking energy: -230.319 Base-Backbone interact. energy: -0.185 local terms energy: -256.028421 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -75.862 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -789.814466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.814466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.814466 (E_RNA) where: Base-Base interactions energy: -553.715 where: short stacking energy: -215.292 Base-Backbone interact. energy: 0.579 local terms energy: -236.679088 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -711.395096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.395096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.395096 (E_RNA) where: Base-Base interactions energy: -488.263 where: short stacking energy: -200.588 Base-Backbone interact. energy: -0.707 local terms energy: -222.425087 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -55.728 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -696.547065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.547065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.547065 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -184.985 Base-Backbone interact. energy: -0.397 local terms energy: -221.965770 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -558.697748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697748 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.718 local terms energy: -188.527255 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -38.505 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -462.582468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.582468 (E_RNA) where: Base-Base interactions energy: -276.310 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.901 local terms energy: -185.371839 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -305.633338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.633338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.633338 (E_RNA) where: Base-Base interactions energy: -142.569 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.699 local terms energy: -162.365973 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -14.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -211.692563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.692563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.692563 (E_RNA) where: Base-Base interactions energy: -68.316 where: short stacking energy: -67.718 Base-Backbone interact. energy: -0.446 local terms energy: -142.930628 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: 12.978 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -851.213519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.213519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.213519 (E_RNA) where: Base-Base interactions energy: -592.800 where: short stacking energy: -253.419 Base-Backbone interact. energy: -3.696 local terms energy: -254.717610 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -71.363 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -811.517925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.517925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.517925 (E_RNA) where: Base-Base interactions energy: -559.686 where: short stacking energy: -241.430 Base-Backbone interact. energy: -1.552 local terms energy: -250.280379 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -66.312 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -789.543962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.543962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.543962 (E_RNA) where: Base-Base interactions energy: -550.675 where: short stacking energy: -224.333 Base-Backbone interact. energy: -1.865 local terms energy: -237.004202 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -65.201 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -752.731508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.731508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.731508 (E_RNA) where: Base-Base interactions energy: -517.289 where: short stacking energy: -223.208 Base-Backbone interact. energy: -0.521 local terms energy: -234.921941 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -719.322627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.322627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.322627 (E_RNA) where: Base-Base interactions energy: -496.794 where: short stacking energy: -201.432 Base-Backbone interact. energy: -1.042 local terms energy: -221.487431 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -707.979997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.979997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.979997 (E_RNA) where: Base-Base interactions energy: -494.914 where: short stacking energy: -207.218 Base-Backbone interact. energy: -0.565 local terms energy: -212.500725 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -549.314973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314973 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.627 local terms energy: -180.629048 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -470.383344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.383344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.383344 (E_RNA) where: Base-Base interactions energy: -295.503 where: short stacking energy: -148.320 Base-Backbone interact. energy: -1.831 local terms energy: -173.049126 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -267.910731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.910731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.910731 (E_RNA) where: Base-Base interactions energy: -134.422 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.032 local terms energy: -133.457058 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -209.258962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.258962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258962 (E_RNA) where: Base-Base interactions energy: -82.623 where: short stacking energy: -51.541 Base-Backbone interact. energy: 0.872 local terms energy: -127.507801 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: 9.377 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: 177 Temperature: 0.900000 Total energy: -847.958072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.958072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.958072 (E_RNA) where: Base-Base interactions energy: -591.572 where: short stacking energy: -234.815 Base-Backbone interact. energy: -1.398 local terms energy: -254.988010 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -72.729 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -795.184999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.184999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.184999 (E_RNA) where: Base-Base interactions energy: -550.634 where: short stacking energy: -229.294 Base-Backbone interact. energy: -0.572 local terms energy: -243.979542 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -62.226 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -797.699512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.699512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.699512 (E_RNA) where: Base-Base interactions energy: -555.048 where: short stacking energy: -245.816 Base-Backbone interact. energy: -0.446 local terms energy: -242.206418 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -76.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -735.320772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.320772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.320772 (E_RNA) where: Base-Base interactions energy: -521.033 where: short stacking energy: -215.048 Base-Backbone interact. energy: -0.923 local terms energy: -213.364728 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -733.816671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.816671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.816671 (E_RNA) where: Base-Base interactions energy: -498.195 where: short stacking energy: -220.940 Base-Backbone interact. energy: -1.170 local terms energy: -234.452359 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -32.707 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: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -714.746748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.746748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.746748 (E_RNA) where: Base-Base interactions energy: -493.828 where: short stacking energy: -208.189 Base-Backbone interact. energy: -0.993 local terms energy: -219.926017 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -553.426363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.426363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426363 (E_RNA) where: Base-Base interactions energy: -357.434 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.769 local terms energy: -195.223858 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -426.049876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.049876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.049876 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.008 local terms energy: -147.498685 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -297.107858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.107858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.107858 (E_RNA) where: Base-Base interactions energy: -164.241 where: short stacking energy: -75.899 Base-Backbone interact. energy: 0.069 local terms energy: -132.935834 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: 2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -228.318000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.318000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318000 (E_RNA) where: Base-Base interactions energy: -108.545 where: short stacking energy: -63.746 Base-Backbone interact. energy: -0.291 local terms energy: -119.481488 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: 1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -863.788123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.788123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.788123 (E_RNA) where: Base-Base interactions energy: -602.852 where: short stacking energy: -246.772 Base-Backbone interact. energy: -1.352 local terms energy: -259.584326 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -73.517 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -806.040881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.040881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.040881 (E_RNA) where: Base-Base interactions energy: -565.034 where: short stacking energy: -227.465 Base-Backbone interact. energy: -0.189 local terms energy: -240.817649 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -791.183523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.183523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.183523 (E_RNA) where: Base-Base interactions energy: -547.083 where: short stacking energy: -242.988 Base-Backbone interact. energy: -0.449 local terms energy: -243.651766 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -767.275102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.275102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.275102 (E_RNA) where: Base-Base interactions energy: -530.605 where: short stacking energy: -200.275 Base-Backbone interact. energy: 0.687 local terms energy: -237.356462 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -754.350292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.350292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.350292 (E_RNA) where: Base-Base interactions energy: -497.321 where: short stacking energy: -231.582 Base-Backbone interact. energy: -2.051 local terms energy: -254.978930 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -706.088566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.088566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.088566 (E_RNA) where: Base-Base interactions energy: -479.782 where: short stacking energy: -194.754 Base-Backbone interact. energy: -0.189 local terms energy: -226.117659 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -537.946281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.946281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946281 (E_RNA) where: Base-Base interactions energy: -350.851 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.151 local terms energy: -186.944047 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -416.426319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.426319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.426319 (E_RNA) where: Base-Base interactions energy: -249.673 where: short stacking energy: -124.660 Base-Backbone interact. energy: -1.639 local terms energy: -165.114254 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -329.469517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.469517 (E_RNA) where: Base-Base interactions energy: -172.002 where: short stacking energy: -95.387 Base-Backbone interact. energy: -0.136 local terms energy: -157.331557 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -216.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.717415 (E_RNA) where: Base-Base interactions energy: -83.141 where: short stacking energy: -74.770 Base-Backbone interact. energy: 0.312 local terms energy: -133.888783 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -867.858671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.858671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.858671 (E_RNA) where: Base-Base interactions energy: -604.842 where: short stacking energy: -243.737 Base-Backbone interact. energy: -2.108 local terms energy: -260.908633 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -70.852 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -806.448465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.448465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.448465 (E_RNA) where: Base-Base interactions energy: -562.990 where: short stacking energy: -230.381 Base-Backbone interact. energy: -0.363 local terms energy: -243.096145 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -65.590 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -816.816879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.816879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.816879 (E_RNA) where: Base-Base interactions energy: -568.776 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.722 local terms energy: -247.318256 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -767.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.688890 (E_RNA) where: Base-Base interactions energy: -515.485 where: short stacking energy: -223.137 Base-Backbone interact. energy: -0.093 local terms energy: -252.111617 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -727.573267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.573267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.573267 (E_RNA) where: Base-Base interactions energy: -509.489 where: short stacking energy: -212.510 Base-Backbone interact. energy: -0.835 local terms energy: -217.249831 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -680.204286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.204286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.204286 (E_RNA) where: Base-Base interactions energy: -469.942 where: short stacking energy: -200.193 Base-Backbone interact. energy: -0.584 local terms energy: -209.677826 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -56.692 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -569.562556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562556 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -181.347 Base-Backbone interact. energy: -2.213 local terms energy: -175.493958 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -458.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.881107 (E_RNA) where: Base-Base interactions energy: -293.201 where: short stacking energy: -125.268 Base-Backbone interact. energy: -1.210 local terms energy: -164.470273 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -18.864 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -311.703426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.703426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.703426 (E_RNA) where: Base-Base interactions energy: -156.241 where: short stacking energy: -89.517 Base-Backbone interact. energy: -1.538 local terms energy: -153.924801 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -207.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.548711 (E_RNA) where: Base-Base interactions energy: -72.581 where: short stacking energy: -69.147 Base-Backbone interact. energy: -0.312 local terms energy: -134.655755 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -830.903355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.903355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.903355 (E_RNA) where: Base-Base interactions energy: -601.998 where: short stacking energy: -250.939 Base-Backbone interact. energy: 1.519 local terms energy: -230.423929 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -816.094094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.094094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.094094 (E_RNA) where: Base-Base interactions energy: -557.053 where: short stacking energy: -215.994 Base-Backbone interact. energy: -1.050 local terms energy: -257.991212 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -67.775 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -782.995663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.995663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.995663 (E_RNA) where: Base-Base interactions energy: -529.465 where: short stacking energy: -234.048 Base-Backbone interact. energy: -0.643 local terms energy: -252.887023 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -770.433421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.433421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.433421 (E_RNA) where: Base-Base interactions energy: -524.082 where: short stacking energy: -237.934 Base-Backbone interact. energy: 0.128 local terms energy: -246.479113 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -74.608 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -740.020465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.020465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.020465 (E_RNA) where: Base-Base interactions energy: -502.389 where: short stacking energy: -208.186 Base-Backbone interact. energy: -0.347 local terms energy: -237.284482 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -63.781 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -728.403490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.403490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.403490 (E_RNA) where: Base-Base interactions energy: -514.244 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.464 local terms energy: -213.695273 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -571.405549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405549 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -183.975 Base-Backbone interact. energy: 0.890 local terms energy: -202.103274 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -417.204162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.204162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.204162 (E_RNA) where: Base-Base interactions energy: -256.988 where: short stacking energy: -109.734 Base-Backbone interact. energy: 1.078 local terms energy: -161.294967 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -325.832025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.832025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.832025 (E_RNA) where: Base-Base interactions energy: -190.213 where: short stacking energy: -107.221 Base-Backbone interact. energy: 3.414 local terms energy: -139.033910 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -5.486 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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -211.120386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.120386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120386 (E_RNA) where: Base-Base interactions energy: -77.255 where: short stacking energy: -76.335 Base-Backbone interact. energy: 2.421 local terms energy: -136.285577 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -839.580444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.580444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.580444 (E_RNA) where: Base-Base interactions energy: -592.308 where: short stacking energy: -242.063 Base-Backbone interact. energy: -1.341 local terms energy: -245.932073 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -70.153 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: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -802.349594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.349594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.349594 (E_RNA) where: Base-Base interactions energy: -563.042 where: short stacking energy: -233.808 Base-Backbone interact. energy: -0.450 local terms energy: -238.857751 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -784.164671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.164671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.164671 (E_RNA) where: Base-Base interactions energy: -536.852 where: short stacking energy: -236.414 Base-Backbone interact. energy: -0.331 local terms energy: -246.981034 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -66.989 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: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -770.799167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.799167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.799167 (E_RNA) where: Base-Base interactions energy: -532.962 where: short stacking energy: -226.632 Base-Backbone interact. energy: 1.506 local terms energy: -239.343370 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -732.994686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.994686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.994686 (E_RNA) where: Base-Base interactions energy: -506.118 where: short stacking energy: -224.940 Base-Backbone interact. energy: -1.107 local terms energy: -225.769821 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -67.165 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: 181 Temperature: 1.150000 Total energy: -731.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.298288 (E_RNA) where: Base-Base interactions energy: -493.697 where: short stacking energy: -202.772 Base-Backbone interact. energy: -0.282 local terms energy: -237.319396 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -62.469 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: 181 Temperature: 1.200000 Total energy: -578.190751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190751 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -170.167 Base-Backbone interact. energy: 2.745 local terms energy: -197.184404 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -413.611556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.611556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.611556 (E_RNA) where: Base-Base interactions energy: -251.271 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.665 local terms energy: -161.675155 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -348.386336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.386336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.386336 (E_RNA) where: Base-Base interactions energy: -184.956 where: short stacking energy: -100.951 Base-Backbone interact. energy: 1.102 local terms energy: -164.532143 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -210.766555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.766555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.766555 (E_RNA) where: Base-Base interactions energy: -85.019 where: short stacking energy: -53.478 Base-Backbone interact. energy: -1.174 local terms energy: -124.573455 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: 7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -834.050183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.050183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.050183 (E_RNA) where: Base-Base interactions energy: -584.578 where: short stacking energy: -233.839 Base-Backbone interact. energy: 1.041 local terms energy: -250.513042 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -67.260 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: 182 Temperature: 0.950000 Total energy: -816.054978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.054978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.054978 (E_RNA) where: Base-Base interactions energy: -575.928 where: short stacking energy: -242.999 Base-Backbone interact. energy: -0.666 local terms energy: -239.461309 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -798.300527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.300527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.300527 (E_RNA) where: Base-Base interactions energy: -547.099 where: short stacking energy: -237.156 Base-Backbone interact. energy: -0.656 local terms energy: -250.545554 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -762.690858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.690858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.690858 (E_RNA) where: Base-Base interactions energy: -541.330 where: short stacking energy: -231.030 Base-Backbone interact. energy: -0.914 local terms energy: -220.446710 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -775.071371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.071371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.071371 (E_RNA) where: Base-Base interactions energy: -533.731 where: short stacking energy: -234.831 Base-Backbone interact. energy: -0.680 local terms energy: -240.660332 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -736.002090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.002090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.002090 (E_RNA) where: Base-Base interactions energy: -505.988 where: short stacking energy: -192.601 Base-Backbone interact. energy: 0.173 local terms energy: -230.186793 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -54.490 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -572.770743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770743 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -181.023 Base-Backbone interact. energy: -2.427 local terms energy: -201.121689 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -53.979 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -448.272066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.272066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.272066 (E_RNA) where: Base-Base interactions energy: -266.406 where: short stacking energy: -124.808 Base-Backbone interact. energy: -1.312 local terms energy: -180.554435 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -314.675506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.675506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.675506 (E_RNA) where: Base-Base interactions energy: -172.403 where: short stacking energy: -96.436 Base-Backbone interact. energy: 0.082 local terms energy: -142.355283 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -215.310051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.310051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.310051 (E_RNA) where: Base-Base interactions energy: -95.235 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.659 local terms energy: -119.415793 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: 1.988 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -842.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.465235 (E_RNA) where: Base-Base interactions energy: -593.125 where: short stacking energy: -252.004 Base-Backbone interact. energy: -1.053 local terms energy: -248.287039 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -72.856 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -806.370227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.370227 (E_RNA) where: Base-Base interactions energy: -546.123 where: short stacking energy: -238.176 Base-Backbone interact. energy: -0.952 local terms energy: -259.295508 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -73.126 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -794.205914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.205914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.205914 (E_RNA) where: Base-Base interactions energy: -566.637 where: short stacking energy: -232.292 Base-Backbone interact. energy: -1.767 local terms energy: -225.802771 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -770.740496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.740496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.740496 (E_RNA) where: Base-Base interactions energy: -516.883 where: short stacking energy: -227.665 Base-Backbone interact. energy: -0.022 local terms energy: -253.835399 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -69.373 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -709.882238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.882238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.882238 (E_RNA) where: Base-Base interactions energy: -497.697 where: short stacking energy: -206.645 Base-Backbone interact. energy: -0.890 local terms energy: -211.295223 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -27.546 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -730.259056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.259056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.259056 (E_RNA) where: Base-Base interactions energy: -524.273 where: short stacking energy: -212.829 Base-Backbone interact. energy: 2.386 local terms energy: -208.372529 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -535.538506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.538506 (E_RNA) where: Base-Base interactions energy: -346.418 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.661 local terms energy: -188.458755 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -463.368667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.368667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.368667 (E_RNA) where: Base-Base interactions energy: -287.977 where: short stacking energy: -125.294 Base-Backbone interact. energy: 0.313 local terms energy: -175.704497 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -19.471 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -334.875891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.875891 (E_RNA) where: Base-Base interactions energy: -197.699 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.175 local terms energy: -137.001947 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -216.564235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.564235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.564235 (E_RNA) where: Base-Base interactions energy: -73.541 where: short stacking energy: -61.991 Base-Backbone interact. energy: 0.514 local terms energy: -143.537148 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -815.319396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.319396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.319396 (E_RNA) where: Base-Base interactions energy: -572.762 where: short stacking energy: -230.301 Base-Backbone interact. energy: -0.518 local terms energy: -242.039581 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -64.904 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -817.263771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.263771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.263771 (E_RNA) where: Base-Base interactions energy: -573.785 where: short stacking energy: -242.732 Base-Backbone interact. energy: 1.355 local terms energy: -244.833881 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -789.369391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.369391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.369391 (E_RNA) where: Base-Base interactions energy: -543.179 where: short stacking energy: -238.472 Base-Backbone interact. energy: -0.104 local terms energy: -246.086460 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -791.506637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.506637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.506637 (E_RNA) where: Base-Base interactions energy: -543.547 where: short stacking energy: -223.715 Base-Backbone interact. energy: 3.988 local terms energy: -251.947762 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -742.303106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.303106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.303106 (E_RNA) where: Base-Base interactions energy: -521.253 where: short stacking energy: -196.967 Base-Backbone interact. energy: 1.368 local terms energy: -222.418409 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -708.996618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.996618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.996618 (E_RNA) where: Base-Base interactions energy: -496.764 where: short stacking energy: -208.109 Base-Backbone interact. energy: -1.067 local terms energy: -211.166025 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -457.944225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.944225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.944225 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -127.855 Base-Backbone interact. energy: 1.336 local terms energy: -172.419803 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -496.891759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.891759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.891759 (E_RNA) where: Base-Base interactions energy: -311.972 where: short stacking energy: -138.364 Base-Backbone interact. energy: -2.623 local terms energy: -182.296683 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -382.754445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.754445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754445 (E_RNA) where: Base-Base interactions energy: -225.486 where: short stacking energy: -97.694 Base-Backbone interact. energy: -1.237 local terms energy: -156.031114 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -25.134 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: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -193.466731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.466731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.466731 (E_RNA) where: Base-Base interactions energy: -67.848 where: short stacking energy: -62.521 Base-Backbone interact. energy: 0.730 local terms energy: -126.348622 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -821.950861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.950861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.950861 (E_RNA) where: Base-Base interactions energy: -566.533 where: short stacking energy: -250.605 Base-Backbone interact. energy: -0.961 local terms energy: -254.456842 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -815.736825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.736825 (E_RNA) where: Base-Base interactions energy: -567.025 where: short stacking energy: -218.462 Base-Backbone interact. energy: -0.081 local terms energy: -248.631563 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -70.131 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -781.244965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.244965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.244965 (E_RNA) where: Base-Base interactions energy: -536.036 where: short stacking energy: -232.465 Base-Backbone interact. energy: 4.815 local terms energy: -250.024322 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -66.039 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: 185 Temperature: 1.050000 Total energy: -787.243789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.243789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.243789 (E_RNA) where: Base-Base interactions energy: -550.066 where: short stacking energy: -233.340 Base-Backbone interact. energy: -0.756 local terms energy: -236.421564 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -763.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.108313 (E_RNA) where: Base-Base interactions energy: -551.962 where: short stacking energy: -232.156 Base-Backbone interact. energy: 0.330 local terms energy: -211.476234 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -694.938240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.938240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.938240 (E_RNA) where: Base-Base interactions energy: -474.765 where: short stacking energy: -210.140 Base-Backbone interact. energy: -0.188 local terms energy: -219.984945 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -498.600675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.600675 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.545 local terms energy: -181.487403 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -25.093 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -497.283135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.283135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283135 (E_RNA) where: Base-Base interactions energy: -312.608 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.678 local terms energy: -183.996728 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -390.166508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.166508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.166508 (E_RNA) where: Base-Base interactions energy: -231.821 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.663 local terms energy: -157.682266 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -212.404218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.404218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.404218 (E_RNA) where: Base-Base interactions energy: -78.615 where: short stacking energy: -73.935 Base-Backbone interact. energy: -0.808 local terms energy: -132.981133 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -838.451041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.451041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.451041 (E_RNA) where: Base-Base interactions energy: -588.956 where: short stacking energy: -237.811 Base-Backbone interact. energy: -0.294 local terms energy: -249.200429 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -69.178 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: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -803.181146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.181146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.181146 (E_RNA) where: Base-Base interactions energy: -559.425 where: short stacking energy: -232.891 Base-Backbone interact. energy: -0.418 local terms energy: -243.337436 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -792.000962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.000962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.000962 (E_RNA) where: Base-Base interactions energy: -556.849 where: short stacking energy: -235.053 Base-Backbone interact. energy: -0.964 local terms energy: -234.187469 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -753.868545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.868545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.868545 (E_RNA) where: Base-Base interactions energy: -530.007 where: short stacking energy: -230.887 Base-Backbone interact. energy: -0.275 local terms energy: -223.587072 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -65.162 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -745.366908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.366908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.366908 (E_RNA) where: Base-Base interactions energy: -528.450 where: short stacking energy: -220.405 Base-Backbone interact. energy: -0.736 local terms energy: -216.180609 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -62.332 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -709.413300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.413300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.413300 (E_RNA) where: Base-Base interactions energy: -494.687 where: short stacking energy: -212.463 Base-Backbone interact. energy: -0.530 local terms energy: -214.196603 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -543.699548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.699548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.699548 (E_RNA) where: Base-Base interactions energy: -351.704 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.987 local terms energy: -191.008452 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -32.505 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -454.162542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.162542 (E_RNA) where: Base-Base interactions energy: -286.636 where: short stacking energy: -147.694 Base-Backbone interact. energy: 0.130 local terms energy: -167.656259 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -30.561 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -398.556493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.556493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.556493 (E_RNA) where: Base-Base interactions energy: -243.498 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.657 local terms energy: -154.401391 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -12.847 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -201.453123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.453123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.453123 (E_RNA) where: Base-Base interactions energy: -67.255 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.409 local terms energy: -133.789141 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: 4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -843.788442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.788442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.788442 (E_RNA) where: Base-Base interactions energy: -594.943 where: short stacking energy: -246.430 Base-Backbone interact. energy: -0.768 local terms energy: -248.077328 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -812.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.763781 (E_RNA) where: Base-Base interactions energy: -560.484 where: short stacking energy: -245.093 Base-Backbone interact. energy: 0.249 local terms energy: -252.528062 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -70.610 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -776.203698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.203698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.203698 (E_RNA) where: Base-Base interactions energy: -529.724 where: short stacking energy: -220.164 Base-Backbone interact. energy: -1.974 local terms energy: -244.506406 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -752.624581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.624581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.624581 (E_RNA) where: Base-Base interactions energy: -525.003 where: short stacking energy: -219.744 Base-Backbone interact. energy: -0.018 local terms energy: -227.604439 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -27.968 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -723.957964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.957964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.957964 (E_RNA) where: Base-Base interactions energy: -514.547 where: short stacking energy: -208.886 Base-Backbone interact. energy: -0.592 local terms energy: -208.818199 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -681.842262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.842262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.842262 (E_RNA) where: Base-Base interactions energy: -472.790 where: short stacking energy: -204.420 Base-Backbone interact. energy: 2.942 local terms energy: -211.993979 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -52.035 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -572.602907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.602907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602907 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -178.650 Base-Backbone interact. energy: -0.387 local terms energy: -199.296383 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -429.473007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.473007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.473007 (E_RNA) where: Base-Base interactions energy: -268.213 where: short stacking energy: -117.545 Base-Backbone interact. energy: 2.325 local terms energy: -163.584665 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -380.384496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.384496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.384496 (E_RNA) where: Base-Base interactions energy: -212.244 where: short stacking energy: -109.450 Base-Backbone interact. energy: 1.135 local terms energy: -169.275681 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -187.424792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.424792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.424792 (E_RNA) where: Base-Base interactions energy: -44.545 where: short stacking energy: -41.069 Base-Backbone interact. energy: 4.854 local terms energy: -147.733278 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: 2.856 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -826.292338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.292338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.292338 (E_RNA) where: Base-Base interactions energy: -558.438 where: short stacking energy: -246.562 Base-Backbone interact. energy: -0.186 local terms energy: -267.668159 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -825.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.442849 (E_RNA) where: Base-Base interactions energy: -585.452 where: short stacking energy: -246.230 Base-Backbone interact. energy: -1.366 local terms energy: -238.624431 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -65.901 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: 188 Temperature: 1.000000 Total energy: -779.493362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.493362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.493362 (E_RNA) where: Base-Base interactions energy: -540.276 where: short stacking energy: -227.811 Base-Backbone interact. energy: -1.776 local terms energy: -237.441121 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -770.212005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.212005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.212005 (E_RNA) where: Base-Base interactions energy: -531.610 where: short stacking energy: -238.336 Base-Backbone interact. energy: 0.267 local terms energy: -238.868951 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -71.103 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -724.648942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.648942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.648942 (E_RNA) where: Base-Base interactions energy: -505.759 where: short stacking energy: -209.858 Base-Backbone interact. energy: 1.272 local terms energy: -220.161353 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -721.478118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.478118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.478118 (E_RNA) where: Base-Base interactions energy: -488.685 where: short stacking energy: -199.307 Base-Backbone interact. energy: -0.093 local terms energy: -232.700108 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -550.324520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324520 (E_RNA) where: Base-Base interactions energy: -351.122 where: short stacking energy: -172.089 Base-Backbone interact. energy: 0.911 local terms energy: -200.113413 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -34.713 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -456.843524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.843524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.843524 (E_RNA) where: Base-Base interactions energy: -306.246 where: short stacking energy: -135.967 Base-Backbone interact. energy: -1.744 local terms energy: -148.853403 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -416.967118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.967118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.967118 (E_RNA) where: Base-Base interactions energy: -259.715 where: short stacking energy: -120.098 Base-Backbone interact. energy: 1.931 local terms energy: -159.183386 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -196.811670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.811670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.811670 (E_RNA) where: Base-Base interactions energy: -62.089 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.888 local terms energy: -133.835035 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: 7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -816.355449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.355449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.355449 (E_RNA) where: Base-Base interactions energy: -568.150 where: short stacking energy: -252.664 Base-Backbone interact. energy: 1.377 local terms energy: -249.582452 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -814.912864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.912864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.912864 (E_RNA) where: Base-Base interactions energy: -562.233 where: short stacking energy: -228.304 Base-Backbone interact. energy: -1.853 local terms energy: -250.827558 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -792.444142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.444142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.444142 (E_RNA) where: Base-Base interactions energy: -547.549 where: short stacking energy: -220.920 Base-Backbone interact. energy: -2.404 local terms energy: -242.491916 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -757.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.591964 (E_RNA) where: Base-Base interactions energy: -510.056 where: short stacking energy: -222.820 Base-Backbone interact. energy: 0.206 local terms energy: -247.741788 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -66.279 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -703.862916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.862916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.862916 (E_RNA) where: Base-Base interactions energy: -480.920 where: short stacking energy: -211.583 Base-Backbone interact. energy: -0.284 local terms energy: -222.659609 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -684.181920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.181920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.181920 (E_RNA) where: Base-Base interactions energy: -472.235 where: short stacking energy: -190.799 Base-Backbone interact. energy: -0.404 local terms energy: -211.542562 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -513.235459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.235459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235459 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.340 local terms energy: -194.043350 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -483.125587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.125587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.125587 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -128.185 Base-Backbone interact. energy: -2.027 local terms energy: -189.273890 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -405.611288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.611288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.611288 (E_RNA) where: Base-Base interactions energy: -238.343 where: short stacking energy: -117.123 Base-Backbone interact. energy: 0.627 local terms energy: -167.895708 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -207.948236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.948236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.948236 (E_RNA) where: Base-Base interactions energy: -76.240 where: short stacking energy: -55.961 Base-Backbone interact. energy: 5.097 local terms energy: -136.805674 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: 12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -823.303844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.303844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.303844 (E_RNA) where: Base-Base interactions energy: -573.585 where: short stacking energy: -244.362 Base-Backbone interact. energy: 0.289 local terms energy: -250.008249 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -804.022313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.022313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.022313 (E_RNA) where: Base-Base interactions energy: -565.748 where: short stacking energy: -242.069 Base-Backbone interact. energy: -0.748 local terms energy: -237.525841 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -787.032059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.032059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.032059 (E_RNA) where: Base-Base interactions energy: -547.250 where: short stacking energy: -223.934 Base-Backbone interact. energy: -1.734 local terms energy: -238.048018 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -30.995 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -768.302472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.302472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.302472 (E_RNA) where: Base-Base interactions energy: -526.347 where: short stacking energy: -222.736 Base-Backbone interact. energy: -1.231 local terms energy: -240.724211 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -67.798 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -723.514473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.514473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.514473 (E_RNA) where: Base-Base interactions energy: -495.545 where: short stacking energy: -216.023 Base-Backbone interact. energy: 3.107 local terms energy: -231.075789 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -55.978 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -687.218054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.218054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.218054 (E_RNA) where: Base-Base interactions energy: -476.222 where: short stacking energy: -193.593 Base-Backbone interact. energy: 2.400 local terms energy: -213.395892 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -53.462 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -516.451010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.451010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.451010 (E_RNA) where: Base-Base interactions energy: -333.245 where: short stacking energy: -140.515 Base-Backbone interact. energy: 1.891 local terms energy: -185.096629 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -443.350114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.350114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.350114 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.530 local terms energy: -189.522324 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -29.098 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: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -393.587118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.587118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.587118 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.338 local terms energy: -146.543619 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -199.463743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.463743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463743 (E_RNA) where: Base-Base interactions energy: -64.423 where: short stacking energy: -45.666 Base-Backbone interact. energy: -1.000 local terms energy: -134.041249 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -825.636863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.636863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.636863 (E_RNA) where: Base-Base interactions energy: -581.953 where: short stacking energy: -241.070 Base-Backbone interact. energy: -0.137 local terms energy: -243.546785 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -68.876 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -808.598225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.598225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.598225 (E_RNA) where: Base-Base interactions energy: -561.871 where: short stacking energy: -245.525 Base-Backbone interact. energy: -1.102 local terms energy: -245.625467 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -70.730 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: 191 Temperature: 1.000000 Total energy: -796.546936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.546936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.546936 (E_RNA) where: Base-Base interactions energy: -557.419 where: short stacking energy: -232.123 Base-Backbone interact. energy: -2.121 local terms energy: -237.006429 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -743.458231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.458231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.458231 (E_RNA) where: Base-Base interactions energy: -500.565 where: short stacking energy: -224.876 Base-Backbone interact. energy: -0.072 local terms energy: -242.820721 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -65.656 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -726.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.855940 (E_RNA) where: Base-Base interactions energy: -513.556 where: short stacking energy: -217.437 Base-Backbone interact. energy: -1.060 local terms energy: -212.239238 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -685.871189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.871189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.871189 (E_RNA) where: Base-Base interactions energy: -495.131 where: short stacking energy: -187.727 Base-Backbone interact. energy: -1.015 local terms energy: -189.724388 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -43.911 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -539.926209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.926209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926209 (E_RNA) where: Base-Base interactions energy: -358.593 where: short stacking energy: -171.298 Base-Backbone interact. energy: -1.182 local terms energy: -180.150974 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -473.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.830064 (E_RNA) where: Base-Base interactions energy: -302.904 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.571 local terms energy: -170.355398 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -406.652325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.652325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.652325 (E_RNA) where: Base-Base interactions energy: -244.956 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.162 local terms energy: -161.534342 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -23.086 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -207.825456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.825456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.825456 (E_RNA) where: Base-Base interactions energy: -94.170 where: short stacking energy: -70.574 Base-Backbone interact. energy: 2.767 local terms energy: -116.423175 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: 5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -830.096536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.096536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.096536 (E_RNA) where: Base-Base interactions energy: -576.869 where: short stacking energy: -228.705 Base-Backbone interact. energy: -0.317 local terms energy: -252.910390 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -812.798201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.798201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.798201 (E_RNA) where: Base-Base interactions energy: -556.208 where: short stacking energy: -235.481 Base-Backbone interact. energy: -0.370 local terms energy: -256.219553 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -33.607 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: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -801.472670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.472670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.472670 (E_RNA) where: Base-Base interactions energy: -560.555 where: short stacking energy: -241.449 Base-Backbone interact. energy: -0.173 local terms energy: -240.744761 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -66.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -737.167564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.167564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.167564 (E_RNA) where: Base-Base interactions energy: -494.929 where: short stacking energy: -211.471 Base-Backbone interact. energy: -0.187 local terms energy: -242.051456 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -64.548 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -717.817224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.817224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.817224 (E_RNA) where: Base-Base interactions energy: -492.041 where: short stacking energy: -207.693 Base-Backbone interact. energy: -1.214 local terms energy: -224.562110 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -711.571763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.571763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.571763 (E_RNA) where: Base-Base interactions energy: -505.381 where: short stacking energy: -222.161 Base-Backbone interact. energy: 0.418 local terms energy: -206.608949 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -583.777632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.777632 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.912 local terms energy: -209.941675 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -44.295 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -521.482448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.482448 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.660 local terms energy: -162.901304 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -452.392194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.392194 (E_RNA) where: Base-Base interactions energy: -285.411 where: short stacking energy: -134.501 Base-Backbone interact. energy: 0.835 local terms energy: -167.816400 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -202.579123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.579123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.579123 (E_RNA) where: Base-Base interactions energy: -78.383 where: short stacking energy: -47.665 Base-Backbone interact. energy: -1.875 local terms energy: -122.321279 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: 9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -823.578659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.578659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.578659 (E_RNA) where: Base-Base interactions energy: -578.977 where: short stacking energy: -240.010 Base-Backbone interact. energy: -1.060 local terms energy: -243.540968 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -71.640 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -807.840102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.840102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.840102 (E_RNA) where: Base-Base interactions energy: -564.048 where: short stacking energy: -235.545 Base-Backbone interact. energy: -2.004 local terms energy: -241.788315 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -39.778 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -804.495674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.495674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.495674 (E_RNA) where: Base-Base interactions energy: -550.559 where: short stacking energy: -231.396 Base-Backbone interact. energy: -0.315 local terms energy: -253.621863 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -68.436 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -729.040147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.040147 (E_RNA) where: Base-Base interactions energy: -506.474 where: short stacking energy: -214.401 Base-Backbone interact. energy: -0.655 local terms energy: -221.911750 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -726.646585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.646585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.646585 (E_RNA) where: Base-Base interactions energy: -503.264 where: short stacking energy: -195.606 Base-Backbone interact. energy: 2.179 local terms energy: -225.561401 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -697.054715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.054715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.054715 (E_RNA) where: Base-Base interactions energy: -490.334 where: short stacking energy: -203.173 Base-Backbone interact. energy: -0.376 local terms energy: -206.344778 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -49.706 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -526.297013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.297013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.297013 (E_RNA) where: Base-Base interactions energy: -348.980 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.757 local terms energy: -176.559948 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -508.459500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.459500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459500 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -136.536 Base-Backbone interact. energy: 0.007 local terms energy: -191.219689 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -426.114522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.114522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.114522 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.863 local terms energy: -166.494711 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -20.561 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -217.426347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.426347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.426347 (E_RNA) where: Base-Base interactions energy: -88.225 where: short stacking energy: -67.887 Base-Backbone interact. energy: 1.448 local terms energy: -130.649734 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -849.887159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.887159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.887159 (E_RNA) where: Base-Base interactions energy: -609.993 where: short stacking energy: -243.683 Base-Backbone interact. energy: -2.175 local terms energy: -237.719425 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -64.292 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -804.509883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.509883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.509883 (E_RNA) where: Base-Base interactions energy: -548.030 where: short stacking energy: -231.221 Base-Backbone interact. energy: 1.488 local terms energy: -257.967753 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -792.105062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.105062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.105062 (E_RNA) where: Base-Base interactions energy: -553.610 where: short stacking energy: -238.318 Base-Backbone interact. energy: 1.246 local terms energy: -239.740443 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -740.731773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.731773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.731773 (E_RNA) where: Base-Base interactions energy: -508.047 where: short stacking energy: -231.767 Base-Backbone interact. energy: -1.939 local terms energy: -230.746457 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -59.911 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -717.096390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.096390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.096390 (E_RNA) where: Base-Base interactions energy: -500.069 where: short stacking energy: -202.707 Base-Backbone interact. energy: -0.016 local terms energy: -217.011211 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -59.855 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: 194 Temperature: 1.150000 Total energy: -710.260439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.260439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.260439 (E_RNA) where: Base-Base interactions energy: -502.355 where: short stacking energy: -209.146 Base-Backbone interact. energy: 0.690 local terms energy: -208.595932 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -54.905 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -525.737825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.737825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737825 (E_RNA) where: Base-Base interactions energy: -319.712 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.661 local terms energy: -205.364599 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -38.538 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -538.451435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.451435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.451435 (E_RNA) where: Base-Base interactions energy: -348.239 where: short stacking energy: -157.424 Base-Backbone interact. energy: -1.390 local terms energy: -188.822650 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -38.510 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -364.355685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.355685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.355685 (E_RNA) where: Base-Base interactions energy: -219.969 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.311 local terms energy: -144.075134 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -208.089569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.089569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.089569 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -65.472 Base-Backbone interact. energy: -0.232 local terms energy: -137.306394 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -1.809 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: 195 Temperature: 0.900000 Total energy: -838.096229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.096229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.096229 (E_RNA) where: Base-Base interactions energy: -587.561 where: short stacking energy: -235.422 Base-Backbone interact. energy: -0.877 local terms energy: -249.657697 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -813.598400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.598400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.598400 (E_RNA) where: Base-Base interactions energy: -579.015 where: short stacking energy: -224.238 Base-Backbone interact. energy: 1.643 local terms energy: -236.226454 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -63.676 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -777.527102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.527102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.527102 (E_RNA) where: Base-Base interactions energy: -533.951 where: short stacking energy: -235.379 Base-Backbone interact. energy: -1.056 local terms energy: -242.520004 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -749.241695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.241695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.241695 (E_RNA) where: Base-Base interactions energy: -510.558 where: short stacking energy: -204.022 Base-Backbone interact. energy: -2.179 local terms energy: -236.504611 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -720.401563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.401563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.401563 (E_RNA) where: Base-Base interactions energy: -482.898 where: short stacking energy: -213.104 Base-Backbone interact. energy: -0.017 local terms energy: -237.486131 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -63.012 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: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -723.342757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.342757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.342757 (E_RNA) where: Base-Base interactions energy: -502.159 where: short stacking energy: -226.181 Base-Backbone interact. energy: -1.468 local terms energy: -219.716506 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -515.512717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.512717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512717 (E_RNA) where: Base-Base interactions energy: -320.713 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.399 local terms energy: -194.400641 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -568.822887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.822887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.822887 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -176.375 Base-Backbone interact. energy: 0.760 local terms energy: -192.825770 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -394.040343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040343 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.731 local terms energy: -148.938075 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -223.083820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.083820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.083820 (E_RNA) where: Base-Base interactions energy: -92.255 where: short stacking energy: -71.996 Base-Backbone interact. energy: 4.425 local terms energy: -135.254072 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -853.773978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.773978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.773978 (E_RNA) where: Base-Base interactions energy: -600.626 where: short stacking energy: -253.993 Base-Backbone interact. energy: 0.431 local terms energy: -253.579627 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -820.467516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.467516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.467516 (E_RNA) where: Base-Base interactions energy: -570.855 where: short stacking energy: -243.589 Base-Backbone interact. energy: -1.623 local terms energy: -247.989658 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -70.034 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -761.977484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.977484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.977484 (E_RNA) where: Base-Base interactions energy: -525.943 where: short stacking energy: -230.611 Base-Backbone interact. energy: -0.156 local terms energy: -235.878556 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -66.278 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -776.688176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.688176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.688176 (E_RNA) where: Base-Base interactions energy: -539.561 where: short stacking energy: -234.335 Base-Backbone interact. energy: -0.946 local terms energy: -236.181653 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -712.422044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.422044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.422044 (E_RNA) where: Base-Base interactions energy: -494.280 where: short stacking energy: -200.859 Base-Backbone interact. energy: 1.039 local terms energy: -219.181217 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -58.095 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -690.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.977288 (E_RNA) where: Base-Base interactions energy: -478.737 where: short stacking energy: -200.692 Base-Backbone interact. energy: 0.456 local terms energy: -212.696724 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -577.828193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828193 (E_RNA) where: Base-Base interactions energy: -358.524 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.183 local terms energy: -219.121363 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -502.907571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.907571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.907571 (E_RNA) where: Base-Base interactions energy: -321.585 where: short stacking energy: -133.442 Base-Backbone interact. energy: 0.259 local terms energy: -181.581345 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -439.767622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.767622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.767622 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -129.439 Base-Backbone interact. energy: 2.112 local terms energy: -160.728850 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -196.540489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.540489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.540489 (E_RNA) where: Base-Base interactions energy: -59.838 where: short stacking energy: -43.747 Base-Backbone interact. energy: 1.403 local terms energy: -138.104922 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: 10.654 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -848.154781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.154781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.154781 (E_RNA) where: Base-Base interactions energy: -600.770 where: short stacking energy: -252.734 Base-Backbone interact. energy: 0.727 local terms energy: -248.111986 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -793.986945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.986945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.986945 (E_RNA) where: Base-Base interactions energy: -563.580 where: short stacking energy: -220.707 Base-Backbone interact. energy: 1.948 local terms energy: -232.354727 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -761.629789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.629789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.629789 (E_RNA) where: Base-Base interactions energy: -527.671 where: short stacking energy: -228.509 Base-Backbone interact. energy: -0.232 local terms energy: -233.726840 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -727.726478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.726478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.726478 (E_RNA) where: Base-Base interactions energy: -494.033 where: short stacking energy: -205.353 Base-Backbone interact. energy: -0.615 local terms energy: -233.078815 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -34.107 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -743.445000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.445000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.445000 (E_RNA) where: Base-Base interactions energy: -525.177 where: short stacking energy: -211.805 Base-Backbone interact. energy: -0.004 local terms energy: -218.264491 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -697.041486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.041486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.041486 (E_RNA) where: Base-Base interactions energy: -485.839 where: short stacking energy: -194.277 Base-Backbone interact. energy: 1.072 local terms energy: -212.274246 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -552.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149014 (E_RNA) where: Base-Base interactions energy: -350.775 where: short stacking energy: -173.436 Base-Backbone interact. energy: 7.300 local terms energy: -208.674310 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -490.812661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.812661 (E_RNA) where: Base-Base interactions energy: -309.893 where: short stacking energy: -143.021 Base-Backbone interact. energy: -1.432 local terms energy: -179.487226 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -27.888 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -409.389034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.389034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.389034 (E_RNA) where: Base-Base interactions energy: -243.281 where: short stacking energy: -121.968 Base-Backbone interact. energy: -2.559 local terms energy: -163.548930 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -208.818427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.818427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.818427 (E_RNA) where: Base-Base interactions energy: -76.054 where: short stacking energy: -55.848 Base-Backbone interact. energy: 1.150 local terms energy: -133.913729 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -848.255175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.255175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.255175 (E_RNA) where: Base-Base interactions energy: -602.773 where: short stacking energy: -252.657 Base-Backbone interact. energy: -1.081 local terms energy: -244.401797 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -820.067153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.067153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.067153 (E_RNA) where: Base-Base interactions energy: -582.692 where: short stacking energy: -248.608 Base-Backbone interact. energy: -2.446 local terms energy: -234.928957 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -760.512646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.512646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.512646 (E_RNA) where: Base-Base interactions energy: -519.415 where: short stacking energy: -221.975 Base-Backbone interact. energy: -0.451 local terms energy: -240.646820 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -66.774 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -746.175645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.175645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.175645 (E_RNA) where: Base-Base interactions energy: -510.798 where: short stacking energy: -218.435 Base-Backbone interact. energy: -0.384 local terms energy: -234.993987 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -749.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.901192 (E_RNA) where: Base-Base interactions energy: -528.013 where: short stacking energy: -238.460 Base-Backbone interact. energy: -0.379 local terms energy: -221.509632 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -61.890 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -729.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.419756 (E_RNA) where: Base-Base interactions energy: -508.844 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.623 local terms energy: -219.952320 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -513.918535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.918535 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -157.632 Base-Backbone interact. energy: 0.872 local terms energy: -182.396844 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -31.150 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -447.556107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.556107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.556107 (E_RNA) where: Base-Base interactions energy: -292.644 where: short stacking energy: -134.399 Base-Backbone interact. energy: 0.095 local terms energy: -155.007253 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -21.591 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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -389.009025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.009025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.009025 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -119.006 Base-Backbone interact. energy: 2.730 local terms energy: -171.420480 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -230.482909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.482909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.482909 (E_RNA) where: Base-Base interactions energy: -91.692 where: short stacking energy: -78.010 Base-Backbone interact. energy: 1.178 local terms energy: -139.968416 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -1.997 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -831.869593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.869593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.869593 (E_RNA) where: Base-Base interactions energy: -581.440 where: short stacking energy: -234.515 Base-Backbone interact. energy: -0.605 local terms energy: -249.824230 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -828.792933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.792933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.792933 (E_RNA) where: Base-Base interactions energy: -584.246 where: short stacking energy: -237.971 Base-Backbone interact. energy: -1.292 local terms energy: -243.254408 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -774.082301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.082301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.082301 (E_RNA) where: Base-Base interactions energy: -535.922 where: short stacking energy: -231.940 Base-Backbone interact. energy: 1.772 local terms energy: -239.931873 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -63.223 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -770.855027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.855027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.855027 (E_RNA) where: Base-Base interactions energy: -540.346 where: short stacking energy: -243.285 Base-Backbone interact. energy: -0.746 local terms energy: -229.763289 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -716.504836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.504836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.504836 (E_RNA) where: Base-Base interactions energy: -501.062 where: short stacking energy: -208.481 Base-Backbone interact. energy: -0.745 local terms energy: -214.697498 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -736.463467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.463467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.463467 (E_RNA) where: Base-Base interactions energy: -522.622 where: short stacking energy: -219.519 Base-Backbone interact. energy: -1.995 local terms energy: -211.846330 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -24.084 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -518.109238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.109238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109238 (E_RNA) where: Base-Base interactions energy: -315.035 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.205 local terms energy: -202.868889 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -38.888 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -422.100505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.100505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.100505 (E_RNA) where: Base-Base interactions energy: -251.110 where: short stacking energy: -127.595 Base-Backbone interact. energy: 2.179 local terms energy: -173.168897 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -418.339167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.339167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.339167 (E_RNA) where: Base-Base interactions energy: -259.756 where: short stacking energy: -128.923 Base-Backbone interact. energy: -1.699 local terms energy: -156.883836 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -19.602 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -209.842938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.842938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.842938 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.229 local terms energy: -128.262962 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: 1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -828.073651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.073651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.073651 (E_RNA) where: Base-Base interactions energy: -582.976 where: short stacking energy: -243.199 Base-Backbone interact. energy: -0.372 local terms energy: -244.726344 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -836.829608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.829608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.829608 (E_RNA) where: Base-Base interactions energy: -592.237 where: short stacking energy: -245.653 Base-Backbone interact. energy: -1.553 local terms energy: -243.039864 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -752.951689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.951689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.951689 (E_RNA) where: Base-Base interactions energy: -528.007 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.339 local terms energy: -224.605468 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -31.491 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -763.842064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.842064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.842064 (E_RNA) where: Base-Base interactions energy: -527.084 where: short stacking energy: -226.335 Base-Backbone interact. energy: 0.115 local terms energy: -236.873511 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -65.352 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -768.242115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.242115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.242115 (E_RNA) where: Base-Base interactions energy: -535.350 where: short stacking energy: -231.580 Base-Backbone interact. energy: -0.581 local terms energy: -232.311474 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -706.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.395388 (E_RNA) where: Base-Base interactions energy: -486.804 where: short stacking energy: -200.020 Base-Backbone interact. energy: 1.666 local terms energy: -221.256770 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -31.804 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -480.867071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.867071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.867071 (E_RNA) where: Base-Base interactions energy: -307.376 where: short stacking energy: -156.231 Base-Backbone interact. energy: -1.536 local terms energy: -171.955124 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -37.864 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -392.128067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.128067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.128067 (E_RNA) where: Base-Base interactions energy: -247.205 where: short stacking energy: -119.789 Base-Backbone interact. energy: 1.896 local terms energy: -146.818705 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -513.498347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.498347 (E_RNA) where: Base-Base interactions energy: -338.812 where: short stacking energy: -135.075 Base-Backbone interact. energy: 3.125 local terms energy: -177.811326 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -217.232682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232682 (E_RNA) where: Base-Base interactions energy: -85.507 where: short stacking energy: -64.214 Base-Backbone interact. energy: 2.254 local terms energy: -133.979528 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: 8.470 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -829.079379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.079379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.079379 (E_RNA) where: Base-Base interactions energy: -587.448 where: short stacking energy: -247.373 Base-Backbone interact. energy: -0.781 local terms energy: -240.851192 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -71.286 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -826.513064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.513064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.513064 (E_RNA) where: Base-Base interactions energy: -590.704 where: short stacking energy: -248.585 Base-Backbone interact. energy: -1.612 local terms energy: -234.197011 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -75.747 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -771.251810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.251810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.251810 (E_RNA) where: Base-Base interactions energy: -528.448 where: short stacking energy: -233.547 Base-Backbone interact. energy: -0.362 local terms energy: -242.442191 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -64.490 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -758.345096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.345096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.345096 (E_RNA) where: Base-Base interactions energy: -524.145 where: short stacking energy: -215.981 Base-Backbone interact. energy: -1.262 local terms energy: -232.937376 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -66.012 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -752.736880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.736880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.736880 (E_RNA) where: Base-Base interactions energy: -536.224 where: short stacking energy: -210.268 Base-Backbone interact. energy: 2.412 local terms energy: -218.925000 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -698.964879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.964879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.964879 (E_RNA) where: Base-Base interactions energy: -492.230 where: short stacking energy: -190.933 Base-Backbone interact. energy: -2.857 local terms energy: -203.877839 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -489.748524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748524 (E_RNA) where: Base-Base interactions energy: -304.630 where: short stacking energy: -153.217 Base-Backbone interact. energy: 1.127 local terms energy: -186.245445 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -480.468237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468237 (E_RNA) where: Base-Base interactions energy: -303.802 where: short stacking energy: -137.974 Base-Backbone interact. energy: -1.893 local terms energy: -174.773514 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -382.922007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.922007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.922007 (E_RNA) where: Base-Base interactions energy: -221.569 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.184 local terms energy: -161.168710 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -203.575428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.575428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575428 (E_RNA) where: Base-Base interactions energy: -65.466 where: short stacking energy: -59.060 Base-Backbone interact. energy: 0.661 local terms energy: -138.770270 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -836.666532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.666532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.666532 (E_RNA) where: Base-Base interactions energy: -589.094 where: short stacking energy: -242.775 Base-Backbone interact. energy: 0.008 local terms energy: -247.580653 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -843.196861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.196861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.196861 (E_RNA) where: Base-Base interactions energy: -592.766 where: short stacking energy: -247.290 Base-Backbone interact. energy: -0.388 local terms energy: -250.042408 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -65.908 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -775.311048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.311048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.311048 (E_RNA) where: Base-Base interactions energy: -527.067 where: short stacking energy: -244.202 Base-Backbone interact. energy: -0.330 local terms energy: -247.914249 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -71.531 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -760.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.312301 (E_RNA) where: Base-Base interactions energy: -529.720 where: short stacking energy: -211.937 Base-Backbone interact. energy: -0.476 local terms energy: -230.116377 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -62.557 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: 202 Temperature: 1.100000 Total energy: -737.976292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.976292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.976292 (E_RNA) where: Base-Base interactions energy: -512.684 where: short stacking energy: -218.262 Base-Backbone interact. energy: 0.089 local terms energy: -225.381503 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -28.178 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -719.678380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.678380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.678380 (E_RNA) where: Base-Base interactions energy: -509.316 where: short stacking energy: -217.380 Base-Backbone interact. energy: -0.304 local terms energy: -210.058501 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -63.933 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -461.696586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.696586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.696586 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -135.875 Base-Backbone interact. energy: 1.614 local terms energy: -169.315907 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -26.996 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -474.693967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.693967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.693967 (E_RNA) where: Base-Base interactions energy: -295.385 where: short stacking energy: -134.887 Base-Backbone interact. energy: -3.317 local terms energy: -175.991517 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -458.962163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962163 (E_RNA) where: Base-Base interactions energy: -276.735 where: short stacking energy: -134.500 Base-Backbone interact. energy: 1.587 local terms energy: -183.814162 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -32.590 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -200.033061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.033061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.033061 (E_RNA) where: Base-Base interactions energy: -78.205 where: short stacking energy: -60.819 Base-Backbone interact. energy: 0.381 local terms energy: -122.209426 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: 12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -851.488810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.488810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.488810 (E_RNA) where: Base-Base interactions energy: -584.709 where: short stacking energy: -244.144 Base-Backbone interact. energy: -0.438 local terms energy: -266.341317 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -833.543418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.543418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.543418 (E_RNA) where: Base-Base interactions energy: -583.278 where: short stacking energy: -244.009 Base-Backbone interact. energy: -1.645 local terms energy: -248.620285 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -65.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -777.368720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.368720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.368720 (E_RNA) where: Base-Base interactions energy: -530.904 where: short stacking energy: -230.872 Base-Backbone interact. energy: -0.315 local terms energy: -246.149844 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -744.434308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.434308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.434308 (E_RNA) where: Base-Base interactions energy: -500.033 where: short stacking energy: -205.597 Base-Backbone interact. energy: -0.745 local terms energy: -243.656080 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -748.225629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.225629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.225629 (E_RNA) where: Base-Base interactions energy: -521.652 where: short stacking energy: -217.187 Base-Backbone interact. energy: 6.052 local terms energy: -232.625380 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -715.530596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.530596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.530596 (E_RNA) where: Base-Base interactions energy: -503.834 where: short stacking energy: -230.527 Base-Backbone interact. energy: -0.253 local terms energy: -211.443528 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -59.762 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -497.911243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.911243 (E_RNA) where: Base-Base interactions energy: -318.030 where: short stacking energy: -166.960 Base-Backbone interact. energy: 0.349 local terms energy: -180.230282 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -469.757685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.757685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.757685 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.815 local terms energy: -175.440321 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -424.937849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.937849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.937849 (E_RNA) where: Base-Base interactions energy: -287.735 where: short stacking energy: -123.567 Base-Backbone interact. energy: 1.280 local terms energy: -138.483675 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -19.160 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -217.345677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.345677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.345677 (E_RNA) where: Base-Base interactions energy: -101.768 where: short stacking energy: -82.085 Base-Backbone interact. energy: 0.162 local terms energy: -115.739715 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: 8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -838.334039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.334039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.334039 (E_RNA) where: Base-Base interactions energy: -591.882 where: short stacking energy: -241.529 Base-Backbone interact. energy: -1.431 local terms energy: -245.021879 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -72.546 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -815.095085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.095085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.095085 (E_RNA) where: Base-Base interactions energy: -563.205 where: short stacking energy: -223.483 Base-Backbone interact. energy: -0.779 local terms energy: -251.110763 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -750.501071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.501071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.501071 (E_RNA) where: Base-Base interactions energy: -530.036 where: short stacking energy: -221.829 Base-Backbone interact. energy: 1.551 local terms energy: -222.015665 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -770.692746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.692746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.692746 (E_RNA) where: Base-Base interactions energy: -550.767 where: short stacking energy: -227.206 Base-Backbone interact. energy: -1.018 local terms energy: -218.907401 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -69.227 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -729.212675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.212675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.212675 (E_RNA) where: Base-Base interactions energy: -498.515 where: short stacking energy: -219.273 Base-Backbone interact. energy: -0.536 local terms energy: -230.162033 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -59.409 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -736.483584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.483584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.483584 (E_RNA) where: Base-Base interactions energy: -501.842 where: short stacking energy: -209.402 Base-Backbone interact. energy: -0.582 local terms energy: -234.059478 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -74.351 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: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -464.664062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664062 (E_RNA) where: Base-Base interactions energy: -281.500 where: short stacking energy: -139.634 Base-Backbone interact. energy: -1.159 local terms energy: -182.004108 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -24.383 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -464.192751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.192751 (E_RNA) where: Base-Base interactions energy: -284.665 where: short stacking energy: -144.060 Base-Backbone interact. energy: 0.355 local terms energy: -179.883456 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -367.656275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.656275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656275 (E_RNA) where: Base-Base interactions energy: -211.070 where: short stacking energy: -100.450 Base-Backbone interact. energy: -2.945 local terms energy: -153.641385 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -225.250767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.250767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.250767 (E_RNA) where: Base-Base interactions energy: -95.251 where: short stacking energy: -69.091 Base-Backbone interact. energy: -1.357 local terms energy: -128.642815 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -850.368732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.368732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.368732 (E_RNA) where: Base-Base interactions energy: -594.270 where: short stacking energy: -251.237 Base-Backbone interact. energy: -0.856 local terms energy: -255.242957 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -828.353061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.353061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.353061 (E_RNA) where: Base-Base interactions energy: -576.263 where: short stacking energy: -234.877 Base-Backbone interact. energy: -1.659 local terms energy: -250.431316 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -72.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -746.775130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.775130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.775130 (E_RNA) where: Base-Base interactions energy: -516.764 where: short stacking energy: -214.630 Base-Backbone interact. energy: -0.827 local terms energy: -229.184245 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -59.686 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -742.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.831772 (E_RNA) where: Base-Base interactions energy: -518.433 where: short stacking energy: -228.004 Base-Backbone interact. energy: -0.196 local terms energy: -224.202815 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -754.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.912320 (E_RNA) where: Base-Base interactions energy: -522.823 where: short stacking energy: -230.403 Base-Backbone interact. energy: -0.271 local terms energy: -231.818725 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -71.060 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -713.719906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.719906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.719906 (E_RNA) where: Base-Base interactions energy: -494.738 where: short stacking energy: -210.010 Base-Backbone interact. energy: -0.851 local terms energy: -218.130508 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -497.599420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.599420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599420 (E_RNA) where: Base-Base interactions energy: -297.022 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.051 local terms energy: -200.526317 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -457.591290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.591290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.591290 (E_RNA) where: Base-Base interactions energy: -278.204 where: short stacking energy: -137.390 Base-Backbone interact. energy: 0.489 local terms energy: -179.875739 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -24.067 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -407.691214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.691214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.691214 (E_RNA) where: Base-Base interactions energy: -259.253 where: short stacking energy: -114.953 Base-Backbone interact. energy: -1.550 local terms energy: -146.888295 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -211.966105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.966105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.966105 (E_RNA) where: Base-Base interactions energy: -78.222 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.995 local terms energy: -132.748614 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -849.729511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.729511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.729511 (E_RNA) where: Base-Base interactions energy: -590.897 where: short stacking energy: -252.155 Base-Backbone interact. energy: -0.822 local terms energy: -258.010214 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -69.774 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: 206 Temperature: 0.950000 Total energy: -812.150196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.150196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.150196 (E_RNA) where: Base-Base interactions energy: -558.477 where: short stacking energy: -230.553 Base-Backbone interact. energy: -1.111 local terms energy: -252.562239 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -767.208358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.208358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.208358 (E_RNA) where: Base-Base interactions energy: -533.978 where: short stacking energy: -231.043 Base-Backbone interact. energy: -0.023 local terms energy: -233.207626 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -63.336 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -733.276605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.276605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.276605 (E_RNA) where: Base-Base interactions energy: -506.946 where: short stacking energy: -224.753 Base-Backbone interact. energy: -1.078 local terms energy: -225.252889 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -64.527 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: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -746.319382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.319382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.319382 (E_RNA) where: Base-Base interactions energy: -507.674 where: short stacking energy: -220.737 Base-Backbone interact. energy: -0.420 local terms energy: -238.225671 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -66.257 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -721.547360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.547360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.547360 (E_RNA) where: Base-Base interactions energy: -485.448 where: short stacking energy: -194.779 Base-Backbone interact. energy: -1.209 local terms energy: -234.890916 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -485.480889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.480889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.480889 (E_RNA) where: Base-Base interactions energy: -297.564 where: short stacking energy: -155.651 Base-Backbone interact. energy: -1.346 local terms energy: -186.570341 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.497 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -431.076422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.076422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.076422 (E_RNA) where: Base-Base interactions energy: -277.308 where: short stacking energy: -144.870 Base-Backbone interact. energy: -2.052 local terms energy: -151.716789 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -417.918268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.918268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.918268 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -117.520 Base-Backbone interact. energy: -1.569 local terms energy: -155.862361 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -198.344220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.344220 (E_RNA) where: Base-Base interactions energy: -76.145 where: short stacking energy: -44.274 Base-Backbone interact. energy: 0.433 local terms energy: -122.631852 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: 11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -828.719632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.719632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.719632 (E_RNA) where: Base-Base interactions energy: -571.864 where: short stacking energy: -238.681 Base-Backbone interact. energy: -1.763 local terms energy: -255.092186 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -819.906520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.906520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.906520 (E_RNA) where: Base-Base interactions energy: -574.183 where: short stacking energy: -239.512 Base-Backbone interact. energy: -1.069 local terms energy: -244.654471 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -34.884 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -754.742536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.742536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.742536 (E_RNA) where: Base-Base interactions energy: -546.585 where: short stacking energy: -245.616 Base-Backbone interact. energy: -0.501 local terms energy: -207.656389 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -772.081195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.081195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.081195 (E_RNA) where: Base-Base interactions energy: -552.504 where: short stacking energy: -240.531 Base-Backbone interact. energy: -1.109 local terms energy: -218.467507 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -713.749342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.749342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.749342 (E_RNA) where: Base-Base interactions energy: -487.385 where: short stacking energy: -212.512 Base-Backbone interact. energy: -1.208 local terms energy: -225.156455 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -738.539608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.539608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.539608 (E_RNA) where: Base-Base interactions energy: -510.172 where: short stacking energy: -215.099 Base-Backbone interact. energy: -1.211 local terms energy: -227.156607 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -485.034733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.034733 (E_RNA) where: Base-Base interactions energy: -295.594 where: short stacking energy: -148.585 Base-Backbone interact. energy: 1.490 local terms energy: -190.931282 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -420.013363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.013363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.013363 (E_RNA) where: Base-Base interactions energy: -265.430 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.932 local terms energy: -153.650593 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -20.237 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -369.454569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.454569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.454569 (E_RNA) where: Base-Base interactions energy: -211.952 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.590 local terms energy: -156.912391 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -18.150 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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -197.162202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.162202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.162202 (E_RNA) where: Base-Base interactions energy: -61.516 where: short stacking energy: -54.691 Base-Backbone interact. energy: -1.002 local terms energy: -134.644602 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: 8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -818.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.778815 (E_RNA) where: Base-Base interactions energy: -570.546 where: short stacking energy: -240.690 Base-Backbone interact. energy: 1.229 local terms energy: -249.461791 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -843.386862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.386862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.386862 (E_RNA) where: Base-Base interactions energy: -593.788 where: short stacking energy: -243.397 Base-Backbone interact. energy: -2.617 local terms energy: -246.981503 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -785.367982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.367982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.367982 (E_RNA) where: Base-Base interactions energy: -545.947 where: short stacking energy: -230.409 Base-Backbone interact. energy: -1.432 local terms energy: -237.988107 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -68.784 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -730.081987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.081987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.081987 (E_RNA) where: Base-Base interactions energy: -494.130 where: short stacking energy: -198.973 Base-Backbone interact. energy: -0.423 local terms energy: -235.529304 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -52.584 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -738.400405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.400405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.400405 (E_RNA) where: Base-Base interactions energy: -512.401 where: short stacking energy: -223.788 Base-Backbone interact. energy: 2.119 local terms energy: -228.119243 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -675.794432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.794432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.794432 (E_RNA) where: Base-Base interactions energy: -455.513 where: short stacking energy: -193.639 Base-Backbone interact. energy: -0.882 local terms energy: -219.399213 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -54.909 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -511.499531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.499531 (E_RNA) where: Base-Base interactions energy: -325.322 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.909 local terms energy: -185.268038 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -454.760851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.760851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.760851 (E_RNA) where: Base-Base interactions energy: -295.906 where: short stacking energy: -147.473 Base-Backbone interact. energy: 1.024 local terms energy: -159.878763 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -426.006223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.006223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.006223 (E_RNA) where: Base-Base interactions energy: -280.519 where: short stacking energy: -137.557 Base-Backbone interact. energy: 0.247 local terms energy: -145.734584 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -26.317 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -224.747065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.747065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.747065 (E_RNA) where: Base-Base interactions energy: -92.750 where: short stacking energy: -68.287 Base-Backbone interact. energy: 2.517 local terms energy: -134.513927 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -824.570528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.570528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.570528 (E_RNA) where: Base-Base interactions energy: -578.880 where: short stacking energy: -239.984 Base-Backbone interact. energy: -0.939 local terms energy: -244.751002 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -802.250793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.250793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.250793 (E_RNA) where: Base-Base interactions energy: -556.837 where: short stacking energy: -235.838 Base-Backbone interact. energy: -0.465 local terms energy: -244.949023 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -69.501 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -808.885706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.885706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.885706 (E_RNA) where: Base-Base interactions energy: -556.097 where: short stacking energy: -237.074 Base-Backbone interact. energy: -1.829 local terms energy: -250.959778 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -75.490 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -725.526092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.526092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.526092 (E_RNA) where: Base-Base interactions energy: -496.471 where: short stacking energy: -199.586 Base-Backbone interact. energy: -1.377 local terms energy: -227.677683 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -749.427126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.427126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.427126 (E_RNA) where: Base-Base interactions energy: -515.190 where: short stacking energy: -229.420 Base-Backbone interact. energy: -0.013 local terms energy: -234.224306 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -683.344375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.344375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.344375 (E_RNA) where: Base-Base interactions energy: -448.813 where: short stacking energy: -202.337 Base-Backbone interact. energy: -0.935 local terms energy: -233.596902 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -60.410 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -542.438887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.438887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438887 (E_RNA) where: Base-Base interactions energy: -341.738 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.390 local terms energy: -200.310252 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -45.566 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -463.237886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.237886 (E_RNA) where: Base-Base interactions energy: -304.521 where: short stacking energy: -140.764 Base-Backbone interact. energy: -1.239 local terms energy: -157.477737 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -24.840 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -379.767933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.767933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.767933 (E_RNA) where: Base-Base interactions energy: -233.635 where: short stacking energy: -100.423 Base-Backbone interact. energy: -1.044 local terms energy: -145.089279 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -6.150 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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -205.583563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.583563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.583563 (E_RNA) where: Base-Base interactions energy: -69.577 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.684 local terms energy: -135.323184 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -815.664756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.664756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.664756 (E_RNA) where: Base-Base interactions energy: -582.308 where: short stacking energy: -239.485 Base-Backbone interact. energy: 0.667 local terms energy: -234.023142 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -70.093 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -808.337918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.337918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.337918 (E_RNA) where: Base-Base interactions energy: -568.776 where: short stacking energy: -253.456 Base-Backbone interact. energy: -1.929 local terms energy: -237.632452 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -71.674 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -817.363173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.363173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.363173 (E_RNA) where: Base-Base interactions energy: -564.767 where: short stacking energy: -233.078 Base-Backbone interact. energy: -1.948 local terms energy: -250.647606 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -38.472 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -737.674731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.674731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.674731 (E_RNA) where: Base-Base interactions energy: -507.228 where: short stacking energy: -222.092 Base-Backbone interact. energy: -1.083 local terms energy: -229.363493 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -25.194 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -742.563764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.563764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.563764 (E_RNA) where: Base-Base interactions energy: -513.120 where: short stacking energy: -224.348 Base-Backbone interact. energy: 0.787 local terms energy: -230.229878 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -683.063715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.063715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.063715 (E_RNA) where: Base-Base interactions energy: -470.044 where: short stacking energy: -204.576 Base-Backbone interact. energy: -1.636 local terms energy: -211.384351 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -577.267227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.267227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267227 (E_RNA) where: Base-Base interactions energy: -381.081 where: short stacking energy: -186.036 Base-Backbone interact. energy: -0.410 local terms energy: -195.776695 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -44.850 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -461.666711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.666711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.666711 (E_RNA) where: Base-Base interactions energy: -295.873 where: short stacking energy: -131.315 Base-Backbone interact. energy: 1.655 local terms energy: -167.449669 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -387.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.869540 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.967 local terms energy: -150.703325 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -205.401102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.401102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.401102 (E_RNA) where: Base-Base interactions energy: -78.062 where: short stacking energy: -62.618 Base-Backbone interact. energy: -0.116 local terms energy: -127.223218 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: 7.550 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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -795.113774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.113774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.113774 (E_RNA) where: Base-Base interactions energy: -549.455 where: short stacking energy: -226.055 Base-Backbone interact. energy: -1.615 local terms energy: -244.043893 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -34.099 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: 211 Temperature: 0.950000 Total energy: -817.193094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.193094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.193094 (E_RNA) where: Base-Base interactions energy: -577.474 where: short stacking energy: -233.120 Base-Backbone interact. energy: -2.052 local terms energy: -237.667754 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -68.730 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -806.252702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.252702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.252702 (E_RNA) where: Base-Base interactions energy: -568.154 where: short stacking energy: -236.214 Base-Backbone interact. energy: -0.760 local terms energy: -237.338549 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -68.766 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -733.585556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.585556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.585556 (E_RNA) where: Base-Base interactions energy: -498.543 where: short stacking energy: -212.687 Base-Backbone interact. energy: 0.090 local terms energy: -235.133498 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -729.847438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.847438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.847438 (E_RNA) where: Base-Base interactions energy: -516.438 where: short stacking energy: -229.524 Base-Backbone interact. energy: -0.785 local terms energy: -212.624104 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -684.797355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.797355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.797355 (E_RNA) where: Base-Base interactions energy: -471.351 where: short stacking energy: -209.833 Base-Backbone interact. energy: -0.055 local terms energy: -213.390827 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -66.442 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -585.732932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732932 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -173.983 Base-Backbone interact. energy: 1.717 local terms energy: -200.940569 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -405.810622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.810622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.810622 (E_RNA) where: Base-Base interactions energy: -253.936 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.307 local terms energy: -151.566965 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -365.363979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.363979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.363979 (E_RNA) where: Base-Base interactions energy: -206.311 where: short stacking energy: -109.475 Base-Backbone interact. energy: -2.029 local terms energy: -157.023974 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -205.560435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560435 (E_RNA) where: Base-Base interactions energy: -77.630 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.317 local terms energy: -127.612994 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: 9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -839.305022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.305022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.305022 (E_RNA) where: Base-Base interactions energy: -590.742 where: short stacking energy: -243.920 Base-Backbone interact. energy: -0.435 local terms energy: -248.127664 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -72.190 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -787.884311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.884311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.884311 (E_RNA) where: Base-Base interactions energy: -545.899 where: short stacking energy: -222.980 Base-Backbone interact. energy: 0.515 local terms energy: -242.500377 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -820.944525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.944525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.944525 (E_RNA) where: Base-Base interactions energy: -563.697 where: short stacking energy: -227.958 Base-Backbone interact. energy: -0.824 local terms energy: -256.423447 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -72.997 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -738.658083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.658083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.658083 (E_RNA) where: Base-Base interactions energy: -509.441 where: short stacking energy: -209.054 Base-Backbone interact. energy: -1.299 local terms energy: -227.917443 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -744.564340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.564340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.564340 (E_RNA) where: Base-Base interactions energy: -520.697 where: short stacking energy: -216.197 Base-Backbone interact. energy: -0.240 local terms energy: -223.626848 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -644.384999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.384999 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -200.740 Base-Backbone interact. energy: -0.413 local terms energy: -214.502307 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -587.984604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.984604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984604 (E_RNA) where: Base-Base interactions energy: -389.293 where: short stacking energy: -184.294 Base-Backbone interact. energy: 0.032 local terms energy: -198.723724 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -45.478 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -470.203804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.203804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.203804 (E_RNA) where: Base-Base interactions energy: -304.667 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.378 local terms energy: -165.159359 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -362.218898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218898 (E_RNA) where: Base-Base interactions energy: -202.466 where: short stacking energy: -116.721 Base-Backbone interact. energy: 0.794 local terms energy: -160.547231 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -228.816658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.816658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.816658 (E_RNA) where: Base-Base interactions energy: -87.242 where: short stacking energy: -81.767 Base-Backbone interact. energy: -0.447 local terms energy: -141.127697 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -850.307070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.307070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.307070 (E_RNA) where: Base-Base interactions energy: -601.667 where: short stacking energy: -253.212 Base-Backbone interact. energy: -3.722 local terms energy: -244.918015 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -793.296314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.296314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.296314 (E_RNA) where: Base-Base interactions energy: -563.712 where: short stacking energy: -236.154 Base-Backbone interact. energy: -0.562 local terms energy: -229.023049 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -70.945 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -765.708238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.708238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.708238 (E_RNA) where: Base-Base interactions energy: -543.592 where: short stacking energy: -221.525 Base-Backbone interact. energy: -0.767 local terms energy: -221.349593 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -60.700 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -754.053150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.053150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.053150 (E_RNA) where: Base-Base interactions energy: -506.710 where: short stacking energy: -227.068 Base-Backbone interact. energy: -0.599 local terms energy: -246.744224 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -68.884 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: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -706.835968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.835968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.835968 (E_RNA) where: Base-Base interactions energy: -494.593 where: short stacking energy: -214.715 Base-Backbone interact. energy: -0.283 local terms energy: -211.960143 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -668.489216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.489216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.489216 (E_RNA) where: Base-Base interactions energy: -464.778 where: short stacking energy: -203.737 Base-Backbone interact. energy: 0.303 local terms energy: -204.014016 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -559.692661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.692661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.692661 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.320 local terms energy: -186.853407 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -373.425759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.425759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.425759 (E_RNA) where: Base-Base interactions energy: -214.930 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.776 local terms energy: -157.719261 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -429.509119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.509119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.509119 (E_RNA) where: Base-Base interactions energy: -274.886 where: short stacking energy: -116.432 Base-Backbone interact. energy: 5.112 local terms energy: -159.734286 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -18.694 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: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -204.801766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.801766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.801766 (E_RNA) where: Base-Base interactions energy: -91.421 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.874 local terms energy: -112.506142 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.851 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -853.114525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.114525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.114525 (E_RNA) where: Base-Base interactions energy: -593.363 where: short stacking energy: -250.566 Base-Backbone interact. energy: -0.426 local terms energy: -259.325326 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -70.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -800.724193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.724193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.724193 (E_RNA) where: Base-Base interactions energy: -568.468 where: short stacking energy: -246.165 Base-Backbone interact. energy: -0.548 local terms energy: -231.707975 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -69.927 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -770.869421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.869421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.869421 (E_RNA) where: Base-Base interactions energy: -532.815 where: short stacking energy: -225.041 Base-Backbone interact. energy: 0.122 local terms energy: -238.176651 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -63.094 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: 214 Temperature: 1.050000 Total energy: -764.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.105410 (E_RNA) where: Base-Base interactions energy: -521.756 where: short stacking energy: -207.295 Base-Backbone interact. energy: -0.301 local terms energy: -242.047996 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -701.530776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.530776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.530776 (E_RNA) where: Base-Base interactions energy: -487.845 where: short stacking energy: -198.558 Base-Backbone interact. energy: 0.512 local terms energy: -214.198345 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -652.409349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.409349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.409349 (E_RNA) where: Base-Base interactions energy: -450.461 where: short stacking energy: -195.033 Base-Backbone interact. energy: 0.066 local terms energy: -202.015040 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -565.398653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398653 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.568 local terms energy: -178.930835 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -21.351 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -363.692124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.692124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.692124 (E_RNA) where: Base-Base interactions energy: -223.472 where: short stacking energy: -116.565 Base-Backbone interact. energy: 3.100 local terms energy: -143.320393 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -440.802946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.802946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.802946 (E_RNA) where: Base-Base interactions energy: -282.475 where: short stacking energy: -139.086 Base-Backbone interact. energy: 2.347 local terms energy: -160.675188 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -23.775 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -191.765631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.765631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.765631 (E_RNA) where: Base-Base interactions energy: -59.661 where: short stacking energy: -56.612 Base-Backbone interact. energy: -1.072 local terms energy: -131.032793 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: 13.123 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: 215 Temperature: 0.900000 Total energy: -842.006120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.006120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.006120 (E_RNA) where: Base-Base interactions energy: -613.014 where: short stacking energy: -251.778 Base-Backbone interact. energy: 4.934 local terms energy: -233.925936 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -67.695 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -797.800590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.800590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.800590 (E_RNA) where: Base-Base interactions energy: -551.565 where: short stacking energy: -243.652 Base-Backbone interact. energy: -0.497 local terms energy: -245.738927 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -71.668 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: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -784.790203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.790203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.790203 (E_RNA) where: Base-Base interactions energy: -541.468 where: short stacking energy: -245.007 Base-Backbone interact. energy: 0.305 local terms energy: -243.628112 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -69.590 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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -754.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.714229 (E_RNA) where: Base-Base interactions energy: -523.639 where: short stacking energy: -229.947 Base-Backbone interact. energy: -0.569 local terms energy: -230.506437 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -60.517 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -732.092143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.092143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.092143 (E_RNA) where: Base-Base interactions energy: -506.082 where: short stacking energy: -205.347 Base-Backbone interact. energy: -0.497 local terms energy: -225.513237 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -658.808689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.808689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.808689 (E_RNA) where: Base-Base interactions energy: -464.274 where: short stacking energy: -203.790 Base-Backbone interact. energy: -0.471 local terms energy: -194.064495 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -553.808937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.808937 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.712 local terms energy: -190.041122 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -454.233870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.233870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.233870 (E_RNA) where: Base-Base interactions energy: -305.685 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.613 local terms energy: -147.936267 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -332.143857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.143857 (E_RNA) where: Base-Base interactions energy: -196.518 where: short stacking energy: -99.320 Base-Backbone interact. energy: 1.699 local terms energy: -137.324530 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -10.165 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -212.418377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.418377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.418377 (E_RNA) where: Base-Base interactions energy: -72.066 where: short stacking energy: -66.697 Base-Backbone interact. energy: 0.087 local terms energy: -140.439788 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -857.985057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.985057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.985057 (E_RNA) where: Base-Base interactions energy: -613.311 where: short stacking energy: -244.171 Base-Backbone interact. energy: -1.924 local terms energy: -242.750243 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -69.210 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -811.835636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.835636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.835636 (E_RNA) where: Base-Base interactions energy: -558.245 where: short stacking energy: -242.421 Base-Backbone interact. energy: 0.061 local terms energy: -253.651445 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -75.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -798.858974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.858974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.858974 (E_RNA) where: Base-Base interactions energy: -559.250 where: short stacking energy: -237.480 Base-Backbone interact. energy: 1.338 local terms energy: -240.947297 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -32.428 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -771.117667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.117667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.117667 (E_RNA) where: Base-Base interactions energy: -530.148 where: short stacking energy: -219.222 Base-Backbone interact. energy: -0.400 local terms energy: -240.569650 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -732.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.408957 (E_RNA) where: Base-Base interactions energy: -520.902 where: short stacking energy: -220.105 Base-Backbone interact. energy: -0.614 local terms energy: -210.893179 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -650.587924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.587924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.587924 (E_RNA) where: Base-Base interactions energy: -447.942 where: short stacking energy: -192.415 Base-Backbone interact. energy: 0.548 local terms energy: -203.194253 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -501.949231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.949231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949231 (E_RNA) where: Base-Base interactions energy: -323.929 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.503 local terms energy: -177.517559 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -551.391016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.391016 (E_RNA) where: Base-Base interactions energy: -363.952 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.458 local terms energy: -186.980905 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -47.194 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -334.747430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.747430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.747430 (E_RNA) where: Base-Base interactions energy: -177.222 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.791 local terms energy: -156.734289 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -218.961089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961089 (E_RNA) where: Base-Base interactions energy: -87.330 where: short stacking energy: -80.242 Base-Backbone interact. energy: 0.755 local terms energy: -132.386834 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -11.133 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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -845.496539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.496539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.496539 (E_RNA) where: Base-Base interactions energy: -605.640 where: short stacking energy: -241.960 Base-Backbone interact. energy: 1.312 local terms energy: -241.168653 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -68.497 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -797.807663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.807663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.807663 (E_RNA) where: Base-Base interactions energy: -535.669 where: short stacking energy: -233.846 Base-Backbone interact. energy: 1.313 local terms energy: -263.451859 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -758.075486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.075486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.075486 (E_RNA) where: Base-Base interactions energy: -521.181 where: short stacking energy: -226.314 Base-Backbone interact. energy: -0.734 local terms energy: -236.159978 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -59.341 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: 217 Temperature: 1.050000 Total energy: -788.733869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.733869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.733869 (E_RNA) where: Base-Base interactions energy: -556.519 where: short stacking energy: -243.018 Base-Backbone interact. energy: -1.093 local terms energy: -231.121711 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -751.031353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.031353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.031353 (E_RNA) where: Base-Base interactions energy: -517.240 where: short stacking energy: -216.666 Base-Backbone interact. energy: -1.514 local terms energy: -232.277242 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -33.317 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -632.036159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.036159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.036159 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.141 local terms energy: -201.718245 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -22.143 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -497.399142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.399142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.399142 (E_RNA) where: Base-Base interactions energy: -325.393 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.032 local terms energy: -171.974014 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -567.953912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953912 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -175.483 Base-Backbone interact. energy: 5.334 local terms energy: -198.743331 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -378.624422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624422 (E_RNA) where: Base-Base interactions energy: -240.192 where: short stacking energy: -118.566 Base-Backbone interact. energy: -0.506 local terms energy: -137.926270 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -226.857132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.857132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.857132 (E_RNA) where: Base-Base interactions energy: -101.004 where: short stacking energy: -74.305 Base-Backbone interact. energy: 1.436 local terms energy: -127.288576 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -829.098222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.098222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.098222 (E_RNA) where: Base-Base interactions energy: -574.618 where: short stacking energy: -232.489 Base-Backbone interact. energy: -2.684 local terms energy: -251.796400 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -64.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -807.277892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.277892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.277892 (E_RNA) where: Base-Base interactions energy: -557.927 where: short stacking energy: -245.421 Base-Backbone interact. energy: 0.113 local terms energy: -249.463890 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -793.464493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.464493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.464493 (E_RNA) where: Base-Base interactions energy: -553.422 where: short stacking energy: -232.780 Base-Backbone interact. energy: -1.397 local terms energy: -238.645337 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -65.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -734.426271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.426271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.426271 (E_RNA) where: Base-Base interactions energy: -521.621 where: short stacking energy: -219.116 Base-Backbone interact. energy: 0.282 local terms energy: -213.087106 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -58.326 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -734.551580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.551580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.551580 (E_RNA) where: Base-Base interactions energy: -513.944 where: short stacking energy: -213.595 Base-Backbone interact. energy: -0.395 local terms energy: -220.212340 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -65.899 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -655.594189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.594189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.594189 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -177.589 Base-Backbone interact. energy: -0.641 local terms energy: -218.885584 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -55.832 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -571.933374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933374 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -179.455 Base-Backbone interact. energy: -0.363 local terms energy: -202.943523 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -27.797 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -460.886019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.886019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.886019 (E_RNA) where: Base-Base interactions energy: -308.506 where: short stacking energy: -135.521 Base-Backbone interact. energy: -0.916 local terms energy: -151.464553 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -365.958098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.958098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958098 (E_RNA) where: Base-Base interactions energy: -206.562 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.325 local terms energy: -159.071491 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -202.314184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.314184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.314184 (E_RNA) where: Base-Base interactions energy: -73.787 where: short stacking energy: -73.456 Base-Backbone interact. energy: -1.524 local terms energy: -127.003211 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -1.553 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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -863.150459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.150459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.150459 (E_RNA) where: Base-Base interactions energy: -602.593 where: short stacking energy: -253.499 Base-Backbone interact. energy: -0.478 local terms energy: -260.079167 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -814.945431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.945431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.945431 (E_RNA) where: Base-Base interactions energy: -568.600 where: short stacking energy: -237.544 Base-Backbone interact. energy: 4.504 local terms energy: -250.849718 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -73.321 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -782.091464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.091464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.091464 (E_RNA) where: Base-Base interactions energy: -539.284 where: short stacking energy: -233.510 Base-Backbone interact. energy: -0.624 local terms energy: -242.183600 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -70.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -771.584150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.584150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.584150 (E_RNA) where: Base-Base interactions energy: -534.583 where: short stacking energy: -233.998 Base-Backbone interact. energy: -0.467 local terms energy: -236.533503 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -67.821 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -727.672103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.672103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.672103 (E_RNA) where: Base-Base interactions energy: -505.211 where: short stacking energy: -204.374 Base-Backbone interact. energy: -0.536 local terms energy: -221.925190 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -695.187026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.187026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.187026 (E_RNA) where: Base-Base interactions energy: -482.215 where: short stacking energy: -205.164 Base-Backbone interact. energy: -0.751 local terms energy: -212.221622 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -33.360 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -571.096348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096348 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.455 local terms energy: -193.019333 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -488.101784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101784 (E_RNA) where: Base-Base interactions energy: -321.424 where: short stacking energy: -147.073 Base-Backbone interact. energy: -1.302 local terms energy: -165.375918 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -32.512 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: 219 Temperature: 1.300000 Total energy: -327.308086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.308086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.308086 (E_RNA) where: Base-Base interactions energy: -170.878 where: short stacking energy: -105.021 Base-Backbone interact. energy: -1.026 local terms energy: -155.404557 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -215.995363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.995363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.995363 (E_RNA) where: Base-Base interactions energy: -80.202 where: short stacking energy: -55.018 Base-Backbone interact. energy: 0.593 local terms energy: -136.386890 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -855.217436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.217436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.217436 (E_RNA) where: Base-Base interactions energy: -598.154 where: short stacking energy: -259.868 Base-Backbone interact. energy: -2.160 local terms energy: -254.903512 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -814.955685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.955685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.955685 (E_RNA) where: Base-Base interactions energy: -561.389 where: short stacking energy: -244.151 Base-Backbone interact. energy: -0.543 local terms energy: -253.023884 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -72.421 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -788.197265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.197265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.197265 (E_RNA) where: Base-Base interactions energy: -540.170 where: short stacking energy: -227.326 Base-Backbone interact. energy: 0.365 local terms energy: -248.392596 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -752.094562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.094562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.094562 (E_RNA) where: Base-Base interactions energy: -517.165 where: short stacking energy: -200.917 Base-Backbone interact. energy: -0.474 local terms energy: -234.455532 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -52.431 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -741.371672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.371672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.371672 (E_RNA) where: Base-Base interactions energy: -497.773 where: short stacking energy: -198.055 Base-Backbone interact. energy: -1.743 local terms energy: -241.855786 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -713.043345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.043345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.043345 (E_RNA) where: Base-Base interactions energy: -508.426 where: short stacking energy: -218.759 Base-Backbone interact. energy: 5.684 local terms energy: -210.301118 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -66.760 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -585.429627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429627 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -185.010 Base-Backbone interact. energy: -0.213 local terms energy: -204.536324 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -493.228309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.228309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.228309 (E_RNA) where: Base-Base interactions energy: -315.967 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.975 local terms energy: -176.286641 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -345.824021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.824021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.824021 (E_RNA) where: Base-Base interactions energy: -192.351 where: short stacking energy: -106.557 Base-Backbone interact. energy: 0.063 local terms energy: -153.536642 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -15.108 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -215.303704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.303704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.303704 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.775 local terms energy: -135.813259 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: 7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -852.775557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.775557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.775557 (E_RNA) where: Base-Base interactions energy: -591.951 where: short stacking energy: -253.821 Base-Backbone interact. energy: 0.181 local terms energy: -261.005269 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -838.484650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.484650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.484650 (E_RNA) where: Base-Base interactions energy: -587.055 where: short stacking energy: -261.024 Base-Backbone interact. energy: -0.078 local terms energy: -251.351359 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -795.320244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.320244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.320244 (E_RNA) where: Base-Base interactions energy: -555.077 where: short stacking energy: -230.066 Base-Backbone interact. energy: -0.274 local terms energy: -239.969120 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -35.216 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -735.976990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.976990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.976990 (E_RNA) where: Base-Base interactions energy: -510.477 where: short stacking energy: -207.736 Base-Backbone interact. energy: -0.152 local terms energy: -225.348018 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -741.192291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.192291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.192291 (E_RNA) where: Base-Base interactions energy: -509.771 where: short stacking energy: -208.269 Base-Backbone interact. energy: -0.964 local terms energy: -230.457601 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -594.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050454 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -188.221 Base-Backbone interact. energy: -0.144 local terms energy: -206.747896 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -668.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.049462 (E_RNA) where: Base-Base interactions energy: -459.997 where: short stacking energy: -199.004 Base-Backbone interact. energy: -0.837 local terms energy: -207.215210 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -46.823 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -475.628505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628505 (E_RNA) where: Base-Base interactions energy: -293.979 where: short stacking energy: -121.017 Base-Backbone interact. energy: -2.065 local terms energy: -179.584260 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -29.284 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -313.992807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.992807 (E_RNA) where: Base-Base interactions energy: -167.220 where: short stacking energy: -96.042 Base-Backbone interact. energy: 0.239 local terms energy: -147.012329 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -223.330802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.330802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.330802 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -62.615 Base-Backbone interact. energy: -0.856 local terms energy: -147.308480 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -1.164 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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -846.100854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.100854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.100854 (E_RNA) where: Base-Base interactions energy: -588.478 where: short stacking energy: -241.735 Base-Backbone interact. energy: -0.771 local terms energy: -256.852529 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -845.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.348813 (E_RNA) where: Base-Base interactions energy: -592.386 where: short stacking energy: -245.642 Base-Backbone interact. energy: -0.665 local terms energy: -252.297994 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -72.868 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -787.064132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.064132 (E_RNA) where: Base-Base interactions energy: -559.351 where: short stacking energy: -234.936 Base-Backbone interact. energy: 1.234 local terms energy: -228.946982 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -68.608 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -745.884445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.884445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.884445 (E_RNA) where: Base-Base interactions energy: -514.911 where: short stacking energy: -198.189 Base-Backbone interact. energy: -1.389 local terms energy: -229.585125 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -742.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.965505 (E_RNA) where: Base-Base interactions energy: -524.347 where: short stacking energy: -212.580 Base-Backbone interact. energy: -0.594 local terms energy: -218.024302 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -609.860666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.860666 (E_RNA) where: Base-Base interactions energy: -391.022 where: short stacking energy: -179.226 Base-Backbone interact. energy: 0.184 local terms energy: -219.022172 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -55.294 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -650.410319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.410319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.410319 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -186.533 Base-Backbone interact. energy: 1.259 local terms energy: -218.427929 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -50.652 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -511.985283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.985283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.985283 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.606 local terms energy: -148.980946 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -276.332651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.332651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.332651 (E_RNA) where: Base-Base interactions energy: -135.778 where: short stacking energy: -88.718 Base-Backbone interact. energy: -0.913 local terms energy: -139.641724 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -203.929675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.929675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.929675 (E_RNA) where: Base-Base interactions energy: -76.481 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.605 local terms energy: -126.843913 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: 8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -831.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.541422 (E_RNA) where: Base-Base interactions energy: -582.469 where: short stacking energy: -235.819 Base-Backbone interact. energy: -0.418 local terms energy: -248.654026 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -839.899199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.899199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.899199 (E_RNA) where: Base-Base interactions energy: -598.715 where: short stacking energy: -254.760 Base-Backbone interact. energy: -3.050 local terms energy: -238.134053 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -795.464235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.464235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.464235 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -246.964 Base-Backbone interact. energy: -0.809 local terms energy: -233.501539 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -747.042504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.042504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.042504 (E_RNA) where: Base-Base interactions energy: -514.006 where: short stacking energy: -212.686 Base-Backbone interact. energy: -0.003 local terms energy: -233.033506 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -65.706 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -728.593670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.593670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.593670 (E_RNA) where: Base-Base interactions energy: -508.902 where: short stacking energy: -205.101 Base-Backbone interact. energy: -0.846 local terms energy: -218.846082 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -65.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -664.365222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.365222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.365222 (E_RNA) where: Base-Base interactions energy: -458.982 where: short stacking energy: -204.264 Base-Backbone interact. energy: 0.812 local terms energy: -206.194774 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -55.045 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -572.263660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263660 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -186.201 Base-Backbone interact. energy: 0.041 local terms energy: -182.045212 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -512.220949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.220949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220949 (E_RNA) where: Base-Base interactions energy: -325.344 where: short stacking energy: -147.460 Base-Backbone interact. energy: -1.557 local terms energy: -185.319346 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -30.666 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -235.142247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.142247 (E_RNA) where: Base-Base interactions energy: -104.317 where: short stacking energy: -79.912 Base-Backbone interact. energy: -0.697 local terms energy: -130.128662 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -195.686068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.686068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.686068 (E_RNA) where: Base-Base interactions energy: -75.104 where: short stacking energy: -60.327 Base-Backbone interact. energy: 5.011 local terms energy: -125.593454 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -847.544176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.544176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.544176 (E_RNA) where: Base-Base interactions energy: -588.542 where: short stacking energy: -245.245 Base-Backbone interact. energy: 0.198 local terms energy: -259.200156 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -828.878627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.878627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.878627 (E_RNA) where: Base-Base interactions energy: -573.522 where: short stacking energy: -240.255 Base-Backbone interact. energy: -0.692 local terms energy: -254.664441 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -785.999571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.999571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.999571 (E_RNA) where: Base-Base interactions energy: -548.982 where: short stacking energy: -220.820 Base-Backbone interact. energy: 0.005 local terms energy: -237.022372 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -37.066 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -769.193727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.193727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.193727 (E_RNA) where: Base-Base interactions energy: -536.949 where: short stacking energy: -225.661 Base-Backbone interact. energy: 3.119 local terms energy: -235.363291 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -64.611 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -711.814062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.814062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.814062 (E_RNA) where: Base-Base interactions energy: -502.695 where: short stacking energy: -206.129 Base-Backbone interact. energy: -0.606 local terms energy: -208.512569 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -27.495 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -663.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.581107 (E_RNA) where: Base-Base interactions energy: -465.924 where: short stacking energy: -194.085 Base-Backbone interact. energy: 1.185 local terms energy: -198.842070 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -536.710788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710788 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -142.019 Base-Backbone interact. energy: -1.671 local terms energy: -177.549154 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -31.231 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -536.582487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582487 (E_RNA) where: Base-Base interactions energy: -345.933 where: short stacking energy: -149.103 Base-Backbone interact. energy: 0.896 local terms energy: -191.545436 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -217.352639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.352639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.352639 (E_RNA) where: Base-Base interactions energy: -94.245 where: short stacking energy: -73.080 Base-Backbone interact. energy: -0.216 local terms energy: -122.891762 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -202.053229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.053229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.053229 (E_RNA) where: Base-Base interactions energy: -54.090 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.251 local terms energy: -147.711739 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: 12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -853.442606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.442606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.442606 (E_RNA) where: Base-Base interactions energy: -598.219 where: short stacking energy: -250.400 Base-Backbone interact. energy: -0.212 local terms energy: -255.011926 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -72.314 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -852.459680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.459680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.459680 (E_RNA) where: Base-Base interactions energy: -600.171 where: short stacking energy: -254.950 Base-Backbone interact. energy: -1.288 local terms energy: -251.000997 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -794.136657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.136657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.136657 (E_RNA) where: Base-Base interactions energy: -561.495 where: short stacking energy: -245.225 Base-Backbone interact. energy: -1.732 local terms energy: -230.909965 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -67.789 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -762.687667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.687667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.687667 (E_RNA) where: Base-Base interactions energy: -529.243 where: short stacking energy: -213.511 Base-Backbone interact. energy: -0.510 local terms energy: -232.935126 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -747.801988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.801988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.801988 (E_RNA) where: Base-Base interactions energy: -523.487 where: short stacking energy: -221.309 Base-Backbone interact. energy: -1.650 local terms energy: -222.664852 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -29.252 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -673.409494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.409494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.409494 (E_RNA) where: Base-Base interactions energy: -466.814 where: short stacking energy: -196.384 Base-Backbone interact. energy: 0.188 local terms energy: -206.783079 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -55.000 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -504.592831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.592831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592831 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -142.640 Base-Backbone interact. energy: 1.041 local terms energy: -178.553720 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -27.957 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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -513.904517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.904517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.904517 (E_RNA) where: Base-Base interactions energy: -347.627 where: short stacking energy: -161.447 Base-Backbone interact. energy: 0.120 local terms energy: -166.397997 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.815 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -222.606951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.606951 (E_RNA) where: Base-Base interactions energy: -81.556 where: short stacking energy: -80.622 Base-Backbone interact. energy: 0.875 local terms energy: -141.925854 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -218.199305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.199305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.199305 (E_RNA) where: Base-Base interactions energy: -90.011 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.513 local terms energy: -127.675912 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -857.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.092540 (E_RNA) where: Base-Base interactions energy: -600.236 where: short stacking energy: -261.747 Base-Backbone interact. energy: 0.174 local terms energy: -257.030465 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -838.578736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.578736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.578736 (E_RNA) where: Base-Base interactions energy: -599.528 where: short stacking energy: -255.823 Base-Backbone interact. energy: 2.333 local terms energy: -241.383529 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -70.699 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -771.762864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.762864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.762864 (E_RNA) where: Base-Base interactions energy: -534.712 where: short stacking energy: -202.194 Base-Backbone interact. energy: -1.221 local terms energy: -235.829264 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -778.116304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.116304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.116304 (E_RNA) where: Base-Base interactions energy: -555.075 where: short stacking energy: -242.055 Base-Backbone interact. energy: -0.950 local terms energy: -222.090564 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -725.050671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.050671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.050671 (E_RNA) where: Base-Base interactions energy: -497.710 where: short stacking energy: -214.249 Base-Backbone interact. energy: -0.695 local terms energy: -226.645710 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -61.596 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -719.673453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.673453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.673453 (E_RNA) where: Base-Base interactions energy: -505.323 where: short stacking energy: -200.479 Base-Backbone interact. energy: 3.868 local terms energy: -218.219258 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -59.773 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -502.395837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.395837 (E_RNA) where: Base-Base interactions energy: -344.371 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.879 local terms energy: -157.145613 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -25.809 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -469.911133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911133 (E_RNA) where: Base-Base interactions energy: -289.982 where: short stacking energy: -111.256 Base-Backbone interact. energy: -1.293 local terms energy: -178.636073 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -225.979124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.979124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.979124 (E_RNA) where: Base-Base interactions energy: -108.904 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.683 local terms energy: -116.392650 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -8.845 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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -226.283924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.283924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.283924 (E_RNA) where: Base-Base interactions energy: -92.703 where: short stacking energy: -91.220 Base-Backbone interact. energy: 0.075 local terms energy: -133.656791 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -832.603822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.603822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.603822 (E_RNA) where: Base-Base interactions energy: -577.765 where: short stacking energy: -249.533 Base-Backbone interact. energy: 0.120 local terms energy: -254.958766 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -786.338005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.338005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.338005 (E_RNA) where: Base-Base interactions energy: -548.967 where: short stacking energy: -219.510 Base-Backbone interact. energy: -1.019 local terms energy: -236.351506 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -811.868190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.868190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.868190 (E_RNA) where: Base-Base interactions energy: -584.723 where: short stacking energy: -247.639 Base-Backbone interact. energy: -0.787 local terms energy: -226.358042 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -774.470825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.470825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.470825 (E_RNA) where: Base-Base interactions energy: -552.792 where: short stacking energy: -228.312 Base-Backbone interact. energy: -0.303 local terms energy: -221.375228 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -36.681 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -719.661993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.661993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.661993 (E_RNA) where: Base-Base interactions energy: -497.371 where: short stacking energy: -212.406 Base-Backbone interact. energy: -0.793 local terms energy: -221.497470 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -725.325225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.325225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.325225 (E_RNA) where: Base-Base interactions energy: -491.065 where: short stacking energy: -204.166 Base-Backbone interact. energy: 0.961 local terms energy: -235.221736 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -526.231654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.231654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231654 (E_RNA) where: Base-Base interactions energy: -336.142 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.887 local terms energy: -189.202169 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -32.800 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -466.114239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114239 (E_RNA) where: Base-Base interactions energy: -294.600 where: short stacking energy: -122.420 Base-Backbone interact. energy: -2.038 local terms energy: -169.475628 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -21.973 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: 227 Temperature: 1.300000 Total energy: -242.293962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.293962 (E_RNA) where: Base-Base interactions energy: -100.306 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.632 local terms energy: -141.356101 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -21.551 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: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -224.253389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.253389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.253389 (E_RNA) where: Base-Base interactions energy: -87.708 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.744 local terms energy: -135.801784 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: 6.835 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -849.354395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.354395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.354395 (E_RNA) where: Base-Base interactions energy: -583.155 where: short stacking energy: -251.492 Base-Backbone interact. energy: -0.204 local terms energy: -265.995018 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -801.880356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.880356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.880356 (E_RNA) where: Base-Base interactions energy: -579.289 where: short stacking energy: -236.796 Base-Backbone interact. energy: -0.372 local terms energy: -222.218848 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -60.185 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -809.711654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.711654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.711654 (E_RNA) where: Base-Base interactions energy: -580.245 where: short stacking energy: -229.511 Base-Backbone interact. energy: -0.423 local terms energy: -229.044247 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -757.251870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.251870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.251870 (E_RNA) where: Base-Base interactions energy: -515.144 where: short stacking energy: -208.198 Base-Backbone interact. energy: -0.055 local terms energy: -242.052691 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -35.497 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -721.990515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.990515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.990515 (E_RNA) where: Base-Base interactions energy: -511.847 where: short stacking energy: -214.730 Base-Backbone interact. energy: -0.206 local terms energy: -209.937069 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -61.424 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -696.167514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.167514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.167514 (E_RNA) where: Base-Base interactions energy: -470.067 where: short stacking energy: -190.784 Base-Backbone interact. energy: 0.252 local terms energy: -226.352256 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -521.232639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.232639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.232639 (E_RNA) where: Base-Base interactions energy: -324.949 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.575 local terms energy: -195.708016 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -506.752552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.752552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.752552 (E_RNA) where: Base-Base interactions energy: -329.820 where: short stacking energy: -130.084 Base-Backbone interact. energy: -0.488 local terms energy: -176.445184 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -219.357270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.357270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.357270 (E_RNA) where: Base-Base interactions energy: -73.472 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.147 local terms energy: -145.738190 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -217.552681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.552681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.552681 (E_RNA) where: Base-Base interactions energy: -93.016 where: short stacking energy: -46.231 Base-Backbone interact. energy: 0.339 local terms energy: -124.875585 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: 9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -838.334183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.334183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.334183 (E_RNA) where: Base-Base interactions energy: -577.344 where: short stacking energy: -236.162 Base-Backbone interact. energy: -0.107 local terms energy: -260.882982 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -69.055 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -794.081161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.081161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.081161 (E_RNA) where: Base-Base interactions energy: -551.665 where: short stacking energy: -234.645 Base-Backbone interact. energy: -0.191 local terms energy: -242.224545 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -822.859687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.859687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.859687 (E_RNA) where: Base-Base interactions energy: -585.223 where: short stacking energy: -241.474 Base-Backbone interact. energy: 0.179 local terms energy: -237.815685 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -66.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -753.931335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.931335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.931335 (E_RNA) where: Base-Base interactions energy: -531.572 where: short stacking energy: -225.219 Base-Backbone interact. energy: -0.233 local terms energy: -222.126760 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -48.431 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -711.618770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.618770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.618770 (E_RNA) where: Base-Base interactions energy: -489.990 where: short stacking energy: -199.751 Base-Backbone interact. energy: -1.024 local terms energy: -220.604326 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -698.005659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.005659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.005659 (E_RNA) where: Base-Base interactions energy: -482.813 where: short stacking energy: -188.673 Base-Backbone interact. energy: -0.094 local terms energy: -215.098403 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -55.381 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -493.467010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.467010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.467010 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -142.526 Base-Backbone interact. energy: 0.356 local terms energy: -180.725233 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -506.501063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.501063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501063 (E_RNA) where: Base-Base interactions energy: -316.089 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.997 local terms energy: -189.415009 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -40.491 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -237.434905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.434905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.434905 (E_RNA) where: Base-Base interactions energy: -112.352 where: short stacking energy: -70.208 Base-Backbone interact. energy: 0.119 local terms energy: -125.202095 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: 13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -200.788286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.788286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.788286 (E_RNA) where: Base-Base interactions energy: -64.530 where: short stacking energy: -60.072 Base-Backbone interact. energy: -0.614 local terms energy: -135.644623 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -0.391 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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -859.004103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.004103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.004103 (E_RNA) where: Base-Base interactions energy: -593.881 where: short stacking energy: -253.689 Base-Backbone interact. energy: -0.335 local terms energy: -264.788192 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -790.841979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.841979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.841979 (E_RNA) where: Base-Base interactions energy: -546.095 where: short stacking energy: -240.322 Base-Backbone interact. energy: 2.246 local terms energy: -246.993076 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -825.085259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.085259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.085259 (E_RNA) where: Base-Base interactions energy: -593.708 where: short stacking energy: -236.944 Base-Backbone interact. energy: -2.398 local terms energy: -228.979328 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -67.759 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -757.964564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.964564 (E_RNA) where: Base-Base interactions energy: -526.839 where: short stacking energy: -227.267 Base-Backbone interact. energy: -1.176 local terms energy: -229.949246 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -711.416484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.416484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.416484 (E_RNA) where: Base-Base interactions energy: -490.784 where: short stacking energy: -190.769 Base-Backbone interact. energy: -0.958 local terms energy: -219.674687 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -57.800 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: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -694.033796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.033796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.033796 (E_RNA) where: Base-Base interactions energy: -470.411 where: short stacking energy: -184.485 Base-Backbone interact. energy: -0.226 local terms energy: -223.396555 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -522.000325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000325 (E_RNA) where: Base-Base interactions energy: -348.906 where: short stacking energy: -152.452 Base-Backbone interact. energy: -1.777 local terms energy: -171.317091 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -473.979045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.979045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.979045 (E_RNA) where: Base-Base interactions energy: -297.170 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.973 local terms energy: -175.836199 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -292.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.620725 (E_RNA) where: Base-Base interactions energy: -153.540 where: short stacking energy: -94.826 Base-Backbone interact. energy: -0.828 local terms energy: -138.252944 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -192.317279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.317279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.317279 (E_RNA) where: Base-Base interactions energy: -64.259 where: short stacking energy: -49.058 Base-Backbone interact. energy: 0.744 local terms energy: -128.802190 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -17.158 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -846.009143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.009143 (E_RNA) where: Base-Base interactions energy: -587.209 where: short stacking energy: -239.002 Base-Backbone interact. energy: -0.887 local terms energy: -257.913005 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -66.677 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -839.716264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.716264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.716264 (E_RNA) where: Base-Base interactions energy: -577.800 where: short stacking energy: -244.696 Base-Backbone interact. energy: 1.738 local terms energy: -263.654402 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -74.403 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -780.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.403715 (E_RNA) where: Base-Base interactions energy: -544.709 where: short stacking energy: -220.929 Base-Backbone interact. energy: -1.442 local terms energy: -234.252180 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -59.773 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -774.931013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.931013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.931013 (E_RNA) where: Base-Base interactions energy: -547.241 where: short stacking energy: -239.857 Base-Backbone interact. energy: -0.077 local terms energy: -227.613434 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -67.080 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -700.295459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.295459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.295459 (E_RNA) where: Base-Base interactions energy: -488.561 where: short stacking energy: -202.293 Base-Backbone interact. energy: 2.247 local terms energy: -213.981192 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -29.942 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -695.777435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.777435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.777435 (E_RNA) where: Base-Base interactions energy: -469.681 where: short stacking energy: -201.906 Base-Backbone interact. energy: -1.560 local terms energy: -224.536332 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -52.393 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -521.499541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.499541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499541 (E_RNA) where: Base-Base interactions energy: -347.361 where: short stacking energy: -148.164 Base-Backbone interact. energy: -1.854 local terms energy: -172.284540 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -478.454077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.454077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.454077 (E_RNA) where: Base-Base interactions energy: -289.619 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.916 local terms energy: -187.919306 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -269.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.120625 (E_RNA) where: Base-Base interactions energy: -126.242 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.875 local terms energy: -142.004018 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -220.027164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.027164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.027164 (E_RNA) where: Base-Base interactions energy: -85.807 where: short stacking energy: -58.522 Base-Backbone interact. energy: -0.470 local terms energy: -133.750319 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -824.245435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.245435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.245435 (E_RNA) where: Base-Base interactions energy: -554.779 where: short stacking energy: -235.969 Base-Backbone interact. energy: -2.437 local terms energy: -267.029111 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -844.424028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.424028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.424028 (E_RNA) where: Base-Base interactions energy: -588.218 where: short stacking energy: -240.911 Base-Backbone interact. energy: -0.625 local terms energy: -255.580635 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -71.293 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -776.205668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.205668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.205668 (E_RNA) where: Base-Base interactions energy: -542.262 where: short stacking energy: -221.803 Base-Backbone interact. energy: -2.417 local terms energy: -231.527570 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -765.571489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.571489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.571489 (E_RNA) where: Base-Base interactions energy: -521.606 where: short stacking energy: -226.131 Base-Backbone interact. energy: -0.396 local terms energy: -243.569384 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -67.157 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -705.872908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.872908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.872908 (E_RNA) where: Base-Base interactions energy: -486.454 where: short stacking energy: -192.417 Base-Backbone interact. energy: -0.081 local terms energy: -219.337962 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -30.802 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -687.389783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.389783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.389783 (E_RNA) where: Base-Base interactions energy: -454.578 where: short stacking energy: -202.829 Base-Backbone interact. energy: -1.313 local terms energy: -231.498425 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -59.170 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -556.305871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305871 (E_RNA) where: Base-Base interactions energy: -362.942 where: short stacking energy: -179.231 Base-Backbone interact. energy: -1.689 local terms energy: -191.674779 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -37.460 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -465.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.334396 (E_RNA) where: Base-Base interactions energy: -293.626 where: short stacking energy: -120.030 Base-Backbone interact. energy: -1.086 local terms energy: -170.623080 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -250.970195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.970195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.970195 (E_RNA) where: Base-Base interactions energy: -103.466 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.330 local terms energy: -147.174178 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -4.513 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -230.115250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.115250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.115250 (E_RNA) where: Base-Base interactions energy: -90.888 where: short stacking energy: -81.122 Base-Backbone interact. energy: 0.801 local terms energy: -140.028786 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -2.174 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -834.876643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.876643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.876643 (E_RNA) where: Base-Base interactions energy: -580.733 where: short stacking energy: -245.522 Base-Backbone interact. energy: -1.714 local terms energy: -252.429129 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -64.463 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -840.783536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.783536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.783536 (E_RNA) where: Base-Base interactions energy: -588.911 where: short stacking energy: -255.329 Base-Backbone interact. energy: -1.209 local terms energy: -250.662874 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -72.336 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -782.555475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.555475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.555475 (E_RNA) where: Base-Base interactions energy: -554.317 where: short stacking energy: -230.580 Base-Backbone interact. energy: -0.548 local terms energy: -227.690405 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -757.913231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.913231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.913231 (E_RNA) where: Base-Base interactions energy: -538.789 where: short stacking energy: -223.874 Base-Backbone interact. energy: -0.795 local terms energy: -218.329585 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -59.446 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -727.412001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.412001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.412001 (E_RNA) where: Base-Base interactions energy: -496.779 where: short stacking energy: -206.636 Base-Backbone interact. energy: -0.135 local terms energy: -230.498522 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -703.562884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.562884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.562884 (E_RNA) where: Base-Base interactions energy: -493.475 where: short stacking energy: -203.604 Base-Backbone interact. energy: -1.245 local terms energy: -208.842581 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -31.958 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -539.694208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694208 (E_RNA) where: Base-Base interactions energy: -367.702 where: short stacking energy: -160.184 Base-Backbone interact. energy: 0.016 local terms energy: -172.008421 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -477.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.681132 (E_RNA) where: Base-Base interactions energy: -300.158 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.161 local terms energy: -177.361548 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -27.704 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -233.838759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.838759 (E_RNA) where: Base-Base interactions energy: -94.468 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.172 local terms energy: -139.198498 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -216.040560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.040560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.040560 (E_RNA) where: Base-Base interactions energy: -87.573 where: short stacking energy: -56.764 Base-Backbone interact. energy: 0.993 local terms energy: -129.460563 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -835.700241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.700241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.700241 (E_RNA) where: Base-Base interactions energy: -588.768 where: short stacking energy: -254.216 Base-Backbone interact. energy: -0.785 local terms energy: -246.147197 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -846.137056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.137056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.137056 (E_RNA) where: Base-Base interactions energy: -601.240 where: short stacking energy: -244.927 Base-Backbone interact. energy: -2.258 local terms energy: -242.638335 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -38.437 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -792.294179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.294179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.294179 (E_RNA) where: Base-Base interactions energy: -545.318 where: short stacking energy: -231.877 Base-Backbone interact. energy: -0.567 local terms energy: -246.408846 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -66.056 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -765.103992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.103992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.103992 (E_RNA) where: Base-Base interactions energy: -524.337 where: short stacking energy: -232.025 Base-Backbone interact. energy: -0.546 local terms energy: -240.221025 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -65.491 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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -708.431397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.431397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.431397 (E_RNA) where: Base-Base interactions energy: -492.150 where: short stacking energy: -205.022 Base-Backbone interact. energy: -0.368 local terms energy: -215.913843 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -653.603322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.603322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.603322 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -193.351 Base-Backbone interact. energy: -0.940 local terms energy: -222.135113 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -49.506 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -606.361259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.361259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.361259 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.700 local terms energy: -203.751424 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -526.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.592862 (E_RNA) where: Base-Base interactions energy: -334.804 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.582 local terms energy: -191.207073 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.379 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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -238.556784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.556784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.556784 (E_RNA) where: Base-Base interactions energy: -86.974 where: short stacking energy: -72.677 Base-Backbone interact. energy: -0.479 local terms energy: -151.103125 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: 2.784 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -207.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.253056 (E_RNA) where: Base-Base interactions energy: -91.245 where: short stacking energy: -79.939 Base-Backbone interact. energy: 1.749 local terms energy: -117.757259 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -851.405513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.405513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.405513 (E_RNA) where: Base-Base interactions energy: -593.224 where: short stacking energy: -240.699 Base-Backbone interact. energy: -0.977 local terms energy: -257.204521 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -69.236 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -783.704567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.704567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.704567 (E_RNA) where: Base-Base interactions energy: -541.769 where: short stacking energy: -227.745 Base-Backbone interact. energy: -0.316 local terms energy: -241.619432 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -820.788892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.788892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.788892 (E_RNA) where: Base-Base interactions energy: -584.865 where: short stacking energy: -235.153 Base-Backbone interact. energy: -1.938 local terms energy: -233.985877 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -63.444 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -752.543133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.543133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.543133 (E_RNA) where: Base-Base interactions energy: -520.337 where: short stacking energy: -223.658 Base-Backbone interact. energy: -0.151 local terms energy: -232.055257 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -720.643415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.643415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.643415 (E_RNA) where: Base-Base interactions energy: -496.469 where: short stacking energy: -196.227 Base-Backbone interact. energy: -1.236 local terms energy: -222.938974 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -608.768215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768215 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -182.469 Base-Backbone interact. energy: 0.471 local terms energy: -188.672613 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -45.583 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: 235 Temperature: 1.200000 Total energy: -654.834242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.834242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.834242 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.453 local terms energy: -212.549956 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -56.022 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -507.729479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.729479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.729479 (E_RNA) where: Base-Base interactions energy: -332.101 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.888 local terms energy: -174.740546 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -254.148767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.148767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.148767 (E_RNA) where: Base-Base interactions energy: -119.968 where: short stacking energy: -72.868 Base-Backbone interact. energy: -1.220 local terms energy: -132.961003 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: 3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -217.011913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.011913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.011913 (E_RNA) where: Base-Base interactions energy: -82.264 where: short stacking energy: -62.562 Base-Backbone interact. energy: 1.208 local terms energy: -135.955865 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: 1.407 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -842.217162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.217162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.217162 (E_RNA) where: Base-Base interactions energy: -592.668 where: short stacking energy: -243.076 Base-Backbone interact. energy: -0.249 local terms energy: -249.300164 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -793.450967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.450967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.450967 (E_RNA) where: Base-Base interactions energy: -550.749 where: short stacking energy: -239.342 Base-Backbone interact. energy: -1.813 local terms energy: -240.889174 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -65.072 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -819.376344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.376344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.376344 (E_RNA) where: Base-Base interactions energy: -572.235 where: short stacking energy: -225.893 Base-Backbone interact. energy: -2.154 local terms energy: -244.987281 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -755.398253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.398253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.398253 (E_RNA) where: Base-Base interactions energy: -536.614 where: short stacking energy: -242.632 Base-Backbone interact. energy: 1.273 local terms energy: -220.058097 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -704.467713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.467713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.467713 (E_RNA) where: Base-Base interactions energy: -487.780 where: short stacking energy: -194.508 Base-Backbone interact. energy: -0.231 local terms energy: -216.457374 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -56.267 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -582.905798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905798 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -180.750 Base-Backbone interact. energy: 1.991 local terms energy: -201.959016 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -42.824 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -680.929246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.929246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.929246 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -180.203 Base-Backbone interact. energy: -0.790 local terms energy: -208.894974 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -493.291835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.291835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291835 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -138.817 Base-Backbone interact. energy: 2.095 local terms energy: -178.799237 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -222.077715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.077715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.077715 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -77.198 Base-Backbone interact. energy: 0.148 local terms energy: -129.893964 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -243.204545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.204545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.204545 (E_RNA) where: Base-Base interactions energy: -104.127 where: short stacking energy: -65.852 Base-Backbone interact. energy: 0.327 local terms energy: -139.404983 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: 3.529 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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -833.504298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.504298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.504298 (E_RNA) where: Base-Base interactions energy: -581.612 where: short stacking energy: -241.379 Base-Backbone interact. energy: 0.663 local terms energy: -252.555669 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -72.464 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: 237 Temperature: 0.950000 Total energy: -844.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.737105 (E_RNA) where: Base-Base interactions energy: -594.956 where: short stacking energy: -244.596 Base-Backbone interact. energy: -1.494 local terms energy: -248.287191 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -68.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -782.710966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.710966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.710966 (E_RNA) where: Base-Base interactions energy: -550.453 where: short stacking energy: -228.197 Base-Backbone interact. energy: 1.084 local terms energy: -233.341411 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -61.846 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -756.636407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.636407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.636407 (E_RNA) where: Base-Base interactions energy: -511.744 where: short stacking energy: -222.640 Base-Backbone interact. energy: -0.845 local terms energy: -244.048339 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -61.954 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -718.300382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.300382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.300382 (E_RNA) where: Base-Base interactions energy: -498.586 where: short stacking energy: -214.754 Base-Backbone interact. energy: -0.454 local terms energy: -219.260039 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -21.691 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -699.304516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.304516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.304516 (E_RNA) where: Base-Base interactions energy: -484.195 where: short stacking energy: -190.766 Base-Backbone interact. energy: -0.402 local terms energy: -214.707244 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -54.753 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -530.954250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.954250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.954250 (E_RNA) where: Base-Base interactions energy: -338.463 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.562 local terms energy: -191.929392 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -35.210 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -480.038969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.038969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.038969 (E_RNA) where: Base-Base interactions energy: -305.009 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.402 local terms energy: -174.628677 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -234.138944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.138944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.138944 (E_RNA) where: Base-Base interactions energy: -106.193 where: short stacking energy: -87.744 Base-Backbone interact. energy: 4.971 local terms energy: -132.917378 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -203.472507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.472507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.472507 (E_RNA) where: Base-Base interactions energy: -68.151 where: short stacking energy: -54.733 Base-Backbone interact. energy: 0.799 local terms energy: -136.120038 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: 5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -854.482224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.482224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.482224 (E_RNA) where: Base-Base interactions energy: -609.958 where: short stacking energy: -253.215 Base-Backbone interact. energy: -0.027 local terms energy: -244.497304 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -822.629553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.629553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.629553 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -243.730 Base-Backbone interact. energy: 1.058 local terms energy: -245.755267 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -65.105 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -776.382247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.382247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.382247 (E_RNA) where: Base-Base interactions energy: -542.440 where: short stacking energy: -244.135 Base-Backbone interact. energy: -0.014 local terms energy: -233.928539 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -760.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.767172 (E_RNA) where: Base-Base interactions energy: -518.219 where: short stacking energy: -217.907 Base-Backbone interact. energy: -1.070 local terms energy: -241.478052 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -735.885123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.885123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.885123 (E_RNA) where: Base-Base interactions energy: -504.148 where: short stacking energy: -215.650 Base-Backbone interact. energy: -0.109 local terms energy: -231.628000 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -696.152103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.152103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.152103 (E_RNA) where: Base-Base interactions energy: -491.629 where: short stacking energy: -208.903 Base-Backbone interact. energy: 0.124 local terms energy: -204.646699 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -559.268883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268883 (E_RNA) where: Base-Base interactions energy: -355.224 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.788 local terms energy: -203.257554 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -27.304 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -484.385614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.385614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.385614 (E_RNA) where: Base-Base interactions energy: -327.896 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.080 local terms energy: -156.409924 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -215.517197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.517197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.517197 (E_RNA) where: Base-Base interactions energy: -80.255 where: short stacking energy: -57.678 Base-Backbone interact. energy: 1.679 local terms energy: -136.941015 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: 1.776 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -247.263836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.263836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.263836 (E_RNA) where: Base-Base interactions energy: -128.060 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.817 local terms energy: -118.387264 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -842.752052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.752052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.752052 (E_RNA) where: Base-Base interactions energy: -603.525 where: short stacking energy: -241.240 Base-Backbone interact. energy: -1.699 local terms energy: -237.528171 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -63.250 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: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -825.049865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.049865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.049865 (E_RNA) where: Base-Base interactions energy: -570.839 where: short stacking energy: -240.376 Base-Backbone interact. energy: -1.046 local terms energy: -253.165372 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -782.993336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.993336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.993336 (E_RNA) where: Base-Base interactions energy: -527.203 where: short stacking energy: -235.675 Base-Backbone interact. energy: -0.640 local terms energy: -255.150688 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -780.273224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.273224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.273224 (E_RNA) where: Base-Base interactions energy: -540.854 where: short stacking energy: -228.701 Base-Backbone interact. energy: -0.874 local terms energy: -238.545110 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -34.803 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -706.800667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.800667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.800667 (E_RNA) where: Base-Base interactions energy: -499.770 where: short stacking energy: -199.899 Base-Backbone interact. energy: -0.058 local terms energy: -206.972706 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -695.588587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.588587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.588587 (E_RNA) where: Base-Base interactions energy: -480.101 where: short stacking energy: -203.836 Base-Backbone interact. energy: -0.276 local terms energy: -215.211034 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -63.586 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -573.400581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400581 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.774 local terms energy: -199.398474 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -481.443824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.443824 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.390 local terms energy: -156.821917 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -222.865507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.865507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.865507 (E_RNA) where: Base-Base interactions energy: -81.947 where: short stacking energy: -80.924 Base-Backbone interact. energy: 1.937 local terms energy: -142.854981 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -5.749 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -265.804343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.804343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.804343 (E_RNA) where: Base-Base interactions energy: -129.867 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.467 local terms energy: -135.470332 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -8.613 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -850.578881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.578881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.578881 (E_RNA) where: Base-Base interactions energy: -601.825 where: short stacking energy: -250.851 Base-Backbone interact. energy: -1.317 local terms energy: -247.436629 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -70.311 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -835.466768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.466768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.466768 (E_RNA) where: Base-Base interactions energy: -592.188 where: short stacking energy: -242.690 Base-Backbone interact. energy: 2.250 local terms energy: -245.528678 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -65.698 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: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -787.436544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.436544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.436544 (E_RNA) where: Base-Base interactions energy: -533.503 where: short stacking energy: -234.503 Base-Backbone interact. energy: -0.364 local terms energy: -253.569835 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -762.956407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.956407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.956407 (E_RNA) where: Base-Base interactions energy: -533.713 where: short stacking energy: -211.713 Base-Backbone interact. energy: -0.398 local terms energy: -228.845917 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -61.440 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -718.072353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.072353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.072353 (E_RNA) where: Base-Base interactions energy: -491.354 where: short stacking energy: -202.029 Base-Backbone interact. energy: -0.917 local terms energy: -225.801512 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -32.142 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -677.600982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.600982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.600982 (E_RNA) where: Base-Base interactions energy: -464.185 where: short stacking energy: -189.086 Base-Backbone interact. energy: 0.284 local terms energy: -213.700003 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -24.866 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: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -576.792627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792627 (E_RNA) where: Base-Base interactions energy: -361.376 where: short stacking energy: -182.784 Base-Backbone interact. energy: -0.192 local terms energy: -215.224988 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -509.099749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.099749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099749 (E_RNA) where: Base-Base interactions energy: -328.357 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.117 local terms energy: -180.625046 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -280.357400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.357400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.357400 (E_RNA) where: Base-Base interactions energy: -130.589 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.473 local terms energy: -149.296031 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -13.105 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: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -230.606772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.606772 (E_RNA) where: Base-Base interactions energy: -81.864 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.106 local terms energy: -148.636912 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -847.450313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.450313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.450313 (E_RNA) where: Base-Base interactions energy: -596.586 where: short stacking energy: -252.819 Base-Backbone interact. energy: -3.068 local terms energy: -247.796092 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -66.056 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -838.284646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.284646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.284646 (E_RNA) where: Base-Base interactions energy: -594.745 where: short stacking energy: -248.672 Base-Backbone interact. energy: 0.454 local terms energy: -243.993751 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -71.446 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -774.716739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.716739 (E_RNA) where: Base-Base interactions energy: -532.796 where: short stacking energy: -235.887 Base-Backbone interact. energy: -0.894 local terms energy: -241.027021 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -39.048 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -772.173457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.173457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.173457 (E_RNA) where: Base-Base interactions energy: -562.623 where: short stacking energy: -213.996 Base-Backbone interact. energy: -1.151 local terms energy: -208.399497 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -739.851588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.851588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.851588 (E_RNA) where: Base-Base interactions energy: -512.551 where: short stacking energy: -202.750 Base-Backbone interact. energy: -0.660 local terms energy: -226.640298 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -679.115779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.115779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.115779 (E_RNA) where: Base-Base interactions energy: -471.802 where: short stacking energy: -199.509 Base-Backbone interact. energy: -0.485 local terms energy: -206.828400 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.414 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -565.418200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418200 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -177.425 Base-Backbone interact. energy: -0.535 local terms energy: -184.621305 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -530.473861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473861 (E_RNA) where: Base-Base interactions energy: -343.281 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.340 local terms energy: -186.852297 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -293.057216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.057216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.057216 (E_RNA) where: Base-Base interactions energy: -152.562 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.442 local terms energy: -140.052877 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -245.568823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.568823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.568823 (E_RNA) where: Base-Base interactions energy: -112.892 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.067 local terms energy: -132.610135 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -6.556 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: 242 Temperature: 0.900000 Total energy: -849.609993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.609993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.609993 (E_RNA) where: Base-Base interactions energy: -599.798 where: short stacking energy: -251.937 Base-Backbone interact. energy: -0.477 local terms energy: -249.335515 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -824.054673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.054673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.054673 (E_RNA) where: Base-Base interactions energy: -580.181 where: short stacking energy: -245.928 Base-Backbone interact. energy: -0.506 local terms energy: -243.367739 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -72.724 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -770.101846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.101846 (E_RNA) where: Base-Base interactions energy: -526.193 where: short stacking energy: -230.504 Base-Backbone interact. energy: -0.222 local terms energy: -243.687105 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -775.804881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.804881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.804881 (E_RNA) where: Base-Base interactions energy: -561.928 where: short stacking energy: -219.418 Base-Backbone interact. energy: 0.735 local terms energy: -214.611359 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -695.405262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.405262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.405262 (E_RNA) where: Base-Base interactions energy: -482.120 where: short stacking energy: -192.022 Base-Backbone interact. energy: -0.305 local terms energy: -212.980208 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -51.690 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -700.196901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.196901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.196901 (E_RNA) where: Base-Base interactions energy: -483.486 where: short stacking energy: -208.381 Base-Backbone interact. energy: -1.467 local terms energy: -215.243851 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -51.232 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: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -574.701343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701343 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -165.740 Base-Backbone interact. energy: 0.410 local terms energy: -197.295067 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -33.310 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -541.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.820182 (E_RNA) where: Base-Base interactions energy: -345.729 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.508 local terms energy: -195.583399 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.455 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -274.915182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.915182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.915182 (E_RNA) where: Base-Base interactions energy: -145.013 where: short stacking energy: -81.100 Base-Backbone interact. energy: 4.353 local terms energy: -134.255157 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: 2.261 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -238.743544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.743544 (E_RNA) where: Base-Base interactions energy: -114.262 where: short stacking energy: -74.773 Base-Backbone interact. energy: -3.291 local terms energy: -121.190542 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: 6.188 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: 243 Temperature: 0.900000 Total energy: -855.157219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.157219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.157219 (E_RNA) where: Base-Base interactions energy: -612.220 where: short stacking energy: -253.036 Base-Backbone interact. energy: -2.607 local terms energy: -240.330308 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -70.670 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -838.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.304811 (E_RNA) where: Base-Base interactions energy: -597.519 where: short stacking energy: -257.048 Base-Backbone interact. energy: 2.146 local terms energy: -242.931556 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -74.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -753.161329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.161329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.161329 (E_RNA) where: Base-Base interactions energy: -527.542 where: short stacking energy: -227.981 Base-Backbone interact. energy: -0.337 local terms energy: -225.282546 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -57.950 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: 243 Temperature: 1.050000 Total energy: -783.473483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.473483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.473483 (E_RNA) where: Base-Base interactions energy: -554.428 where: short stacking energy: -215.392 Base-Backbone interact. energy: -1.143 local terms energy: -227.903316 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -62.198 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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -715.561929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.561929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.561929 (E_RNA) where: Base-Base interactions energy: -504.665 where: short stacking energy: -220.470 Base-Backbone interact. energy: -0.141 local terms energy: -210.756305 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -680.806052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.806052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.806052 (E_RNA) where: Base-Base interactions energy: -482.877 where: short stacking energy: -197.352 Base-Backbone interact. energy: -1.004 local terms energy: -196.925182 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -48.151 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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -548.981946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.981946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981946 (E_RNA) where: Base-Base interactions energy: -368.811 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.535 local terms energy: -179.636326 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -37.493 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -529.190846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.190846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190846 (E_RNA) where: Base-Base interactions energy: -347.893 where: short stacking energy: -148.385 Base-Backbone interact. energy: 0.028 local terms energy: -181.326008 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -285.896448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.896448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.896448 (E_RNA) where: Base-Base interactions energy: -142.569 where: short stacking energy: -90.061 Base-Backbone interact. energy: 0.297 local terms energy: -143.624455 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -11.824 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: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -218.885132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.885132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.885132 (E_RNA) where: Base-Base interactions energy: -89.682 where: short stacking energy: -52.108 Base-Backbone interact. energy: -1.279 local terms energy: -127.924132 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: 8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -840.418672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.418672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.418672 (E_RNA) where: Base-Base interactions energy: -579.876 where: short stacking energy: -239.392 Base-Backbone interact. energy: -1.469 local terms energy: -259.073597 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -77.156 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: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -841.731689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.731689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.731689 (E_RNA) where: Base-Base interactions energy: -595.555 where: short stacking energy: -246.608 Base-Backbone interact. energy: 1.910 local terms energy: -248.086375 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -69.220 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -778.587457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.587457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.587457 (E_RNA) where: Base-Base interactions energy: -534.646 where: short stacking energy: -234.047 Base-Backbone interact. energy: 1.543 local terms energy: -245.484717 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -765.947664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.947664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.947664 (E_RNA) where: Base-Base interactions energy: -533.959 where: short stacking energy: -219.668 Base-Backbone interact. energy: -1.356 local terms energy: -230.632208 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -717.869809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.869809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.869809 (E_RNA) where: Base-Base interactions energy: -488.378 where: short stacking energy: -216.119 Base-Backbone interact. energy: -0.101 local terms energy: -229.391253 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -64.575 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -659.437312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.437312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.437312 (E_RNA) where: Base-Base interactions energy: -452.949 where: short stacking energy: -179.071 Base-Backbone interact. energy: -0.404 local terms energy: -206.084408 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -578.781006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781006 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -183.169 Base-Backbone interact. energy: -0.983 local terms energy: -182.379462 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -482.572238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.572238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.572238 (E_RNA) where: Base-Base interactions energy: -309.636 where: short stacking energy: -123.563 Base-Backbone interact. energy: 3.164 local terms energy: -176.100103 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -228.114805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.114805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.114805 (E_RNA) where: Base-Base interactions energy: -98.303 where: short stacking energy: -74.138 Base-Backbone interact. energy: -1.767 local terms energy: -128.044595 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: 4.362 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -256.241379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.241379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.241379 (E_RNA) where: Base-Base interactions energy: -129.126 where: short stacking energy: -74.435 Base-Backbone interact. energy: -1.334 local terms energy: -125.781844 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -846.766929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.766929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.766929 (E_RNA) where: Base-Base interactions energy: -592.115 where: short stacking energy: -250.333 Base-Backbone interact. energy: -1.021 local terms energy: -253.630456 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -826.598572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.598572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.598572 (E_RNA) where: Base-Base interactions energy: -581.150 where: short stacking energy: -235.491 Base-Backbone interact. energy: -1.734 local terms energy: -243.714595 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -761.944042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.944042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.944042 (E_RNA) where: Base-Base interactions energy: -522.172 where: short stacking energy: -230.123 Base-Backbone interact. energy: 0.421 local terms energy: -240.193007 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -68.029 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -777.733193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.733193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.733193 (E_RNA) where: Base-Base interactions energy: -537.402 where: short stacking energy: -220.070 Base-Backbone interact. energy: -1.201 local terms energy: -239.129803 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -752.928605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.928605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.928605 (E_RNA) where: Base-Base interactions energy: -528.461 where: short stacking energy: -216.684 Base-Backbone interact. energy: -0.355 local terms energy: -224.112674 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -61.916 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -700.919381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.919381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.919381 (E_RNA) where: Base-Base interactions energy: -477.775 where: short stacking energy: -201.211 Base-Backbone interact. energy: -0.911 local terms energy: -222.233629 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -30.311 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -590.656576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656576 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -179.410 Base-Backbone interact. energy: 0.286 local terms energy: -185.666444 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -477.281326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281326 (E_RNA) where: Base-Base interactions energy: -311.080 where: short stacking energy: -134.368 Base-Backbone interact. energy: 0.070 local terms energy: -166.271192 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -232.573106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.573106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.573106 (E_RNA) where: Base-Base interactions energy: -85.044 where: short stacking energy: -81.982 Base-Backbone interact. energy: -1.534 local terms energy: -145.995121 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -3.944 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -250.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.202250 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -82.014 Base-Backbone interact. energy: 1.681 local terms energy: -120.438101 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: 1.304 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -851.438563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.438563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.438563 (E_RNA) where: Base-Base interactions energy: -596.914 where: short stacking energy: -256.592 Base-Backbone interact. energy: -0.441 local terms energy: -254.084459 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -69.392 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -836.068751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.068751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.068751 (E_RNA) where: Base-Base interactions energy: -588.104 where: short stacking energy: -251.605 Base-Backbone interact. energy: -2.492 local terms energy: -245.472440 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -782.315395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.315395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.315395 (E_RNA) where: Base-Base interactions energy: -538.381 where: short stacking energy: -236.551 Base-Backbone interact. energy: -0.098 local terms energy: -243.835990 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -68.939 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -782.017683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.017683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.017683 (E_RNA) where: Base-Base interactions energy: -536.309 where: short stacking energy: -221.315 Base-Backbone interact. energy: 0.246 local terms energy: -245.954071 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -64.410 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: 246 Temperature: 1.100000 Total energy: -732.504398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.504398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.504398 (E_RNA) where: Base-Base interactions energy: -511.379 where: short stacking energy: -228.411 Base-Backbone interact. energy: -0.888 local terms energy: -220.237196 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -728.043497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.043497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.043497 (E_RNA) where: Base-Base interactions energy: -517.866 where: short stacking energy: -218.197 Base-Backbone interact. energy: 0.339 local terms energy: -210.516010 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -64.456 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -585.046402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046402 (E_RNA) where: Base-Base interactions energy: -365.829 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.861 local terms energy: -218.356784 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -428.968163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.968163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.968163 (E_RNA) where: Base-Base interactions energy: -284.861 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.828 local terms energy: -143.278853 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -301.088778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.088778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.088778 (E_RNA) where: Base-Base interactions energy: -133.869 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.110 local terms energy: -167.109536 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -233.073566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.073566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.073566 (E_RNA) where: Base-Base interactions energy: -103.523 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.147 local terms energy: -129.403382 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -2.380 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -847.072224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.072224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.072224 (E_RNA) where: Base-Base interactions energy: -590.851 where: short stacking energy: -251.037 Base-Backbone interact. energy: 3.501 local terms energy: -259.722179 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -793.442923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.442923 (E_RNA) where: Base-Base interactions energy: -540.678 where: short stacking energy: -238.942 Base-Backbone interact. energy: -0.579 local terms energy: -252.185969 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -69.355 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -813.168431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.168431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.168431 (E_RNA) where: Base-Base interactions energy: -583.061 where: short stacking energy: -249.600 Base-Backbone interact. energy: -2.851 local terms energy: -227.256562 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -771.164510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.164510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.164510 (E_RNA) where: Base-Base interactions energy: -548.798 where: short stacking energy: -228.930 Base-Backbone interact. energy: -0.392 local terms energy: -221.975011 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -747.560337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.560337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.560337 (E_RNA) where: Base-Base interactions energy: -521.026 where: short stacking energy: -235.575 Base-Backbone interact. energy: -0.130 local terms energy: -226.403732 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -64.854 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: 247 Temperature: 1.150000 Total energy: -727.060929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.060929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.060929 (E_RNA) where: Base-Base interactions energy: -500.183 where: short stacking energy: -206.967 Base-Backbone interact. energy: -1.153 local terms energy: -225.725069 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -32.855 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -584.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368959 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -186.901 Base-Backbone interact. energy: -0.204 local terms energy: -184.481488 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -52.260 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -516.588210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.588210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.588210 (E_RNA) where: Base-Base interactions energy: -329.554 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.246 local terms energy: -186.787732 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -30.049 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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -337.599270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.599270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.599270 (E_RNA) where: Base-Base interactions energy: -187.242 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.492 local terms energy: -149.864675 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -240.099025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.099025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.099025 (E_RNA) where: Base-Base interactions energy: -102.710 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.697 local terms energy: -136.692653 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -848.940032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.940032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.940032 (E_RNA) where: Base-Base interactions energy: -600.268 where: short stacking energy: -253.400 Base-Backbone interact. energy: -2.137 local terms energy: -246.534324 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -74.074 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -800.744447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.744447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.744447 (E_RNA) where: Base-Base interactions energy: -537.454 where: short stacking energy: -238.787 Base-Backbone interact. energy: -0.855 local terms energy: -262.435885 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -70.598 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: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -802.943155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.943155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.943155 (E_RNA) where: Base-Base interactions energy: -555.148 where: short stacking energy: -227.462 Base-Backbone interact. energy: -2.054 local terms energy: -245.741225 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -755.204594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.204594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.204594 (E_RNA) where: Base-Base interactions energy: -539.484 where: short stacking energy: -207.984 Base-Backbone interact. energy: -0.465 local terms energy: -215.255730 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -772.089227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.089227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.089227 (E_RNA) where: Base-Base interactions energy: -530.556 where: short stacking energy: -220.523 Base-Backbone interact. energy: -0.722 local terms energy: -240.811505 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -721.030118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.030118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.030118 (E_RNA) where: Base-Base interactions energy: -491.349 where: short stacking energy: -211.848 Base-Backbone interact. energy: -0.819 local terms energy: -228.862009 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -501.322485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322485 (E_RNA) where: Base-Base interactions energy: -327.209 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.413 local terms energy: -173.701041 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -574.475570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475570 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -186.926 Base-Backbone interact. energy: -0.145 local terms energy: -190.320899 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -53.710 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -237.122210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.122210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.122210 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -80.439 Base-Backbone interact. energy: -0.845 local terms energy: -131.791674 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -279.953319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.953319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.953319 (E_RNA) where: Base-Base interactions energy: -136.813 where: short stacking energy: -82.782 Base-Backbone interact. energy: -1.289 local terms energy: -141.850646 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -855.255262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.255262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.255262 (E_RNA) where: Base-Base interactions energy: -598.512 where: short stacking energy: -251.315 Base-Backbone interact. energy: -0.576 local terms energy: -256.167223 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -69.448 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -804.304785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.304785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.304785 (E_RNA) where: Base-Base interactions energy: -554.840 where: short stacking energy: -238.979 Base-Backbone interact. energy: -0.451 local terms energy: -249.014100 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -808.956140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.956140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.956140 (E_RNA) where: Base-Base interactions energy: -580.326 where: short stacking energy: -238.222 Base-Backbone interact. energy: -1.581 local terms energy: -227.048434 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -32.507 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -765.110895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.110895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.110895 (E_RNA) where: Base-Base interactions energy: -538.078 where: short stacking energy: -212.391 Base-Backbone interact. energy: 1.468 local terms energy: -228.501057 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -57.162 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -725.442185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.442185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.442185 (E_RNA) where: Base-Base interactions energy: -496.315 where: short stacking energy: -194.466 Base-Backbone interact. energy: -0.880 local terms energy: -228.247218 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -57.921 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: 249 Temperature: 1.150000 Total energy: -708.238403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.238403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.238403 (E_RNA) where: Base-Base interactions energy: -489.242 where: short stacking energy: -216.356 Base-Backbone interact. energy: -1.465 local terms energy: -217.531568 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -555.407575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.407575 (E_RNA) where: Base-Base interactions energy: -374.397 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.440 local terms energy: -180.570855 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -34.829 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -552.176570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.176570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176570 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.432 local terms energy: -172.997949 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -43.241 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -218.750900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.750900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.750900 (E_RNA) where: Base-Base interactions energy: -91.383 where: short stacking energy: -65.440 Base-Backbone interact. energy: -2.919 local terms energy: -124.448867 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: 1.326 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -278.382529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.382529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.382529 (E_RNA) where: Base-Base interactions energy: -136.378 where: short stacking energy: -77.859 Base-Backbone interact. energy: -0.722 local terms energy: -141.282473 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -842.043547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.043547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.043547 (E_RNA) where: Base-Base interactions energy: -581.733 where: short stacking energy: -234.971 Base-Backbone interact. energy: 0.521 local terms energy: -260.832219 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -64.305 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -797.318280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.318280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.318280 (E_RNA) where: Base-Base interactions energy: -543.623 where: short stacking energy: -245.838 Base-Backbone interact. energy: -0.077 local terms energy: -253.618062 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -66.508 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -817.459134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.459134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.459134 (E_RNA) where: Base-Base interactions energy: -585.755 where: short stacking energy: -241.526 Base-Backbone interact. energy: -0.325 local terms energy: -231.378649 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -771.255715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.255715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.255715 (E_RNA) where: Base-Base interactions energy: -540.221 where: short stacking energy: -207.365 Base-Backbone interact. energy: -0.916 local terms energy: -230.118282 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -716.143950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.143950 (E_RNA) where: Base-Base interactions energy: -498.584 where: short stacking energy: -209.851 Base-Backbone interact. energy: 0.686 local terms energy: -218.246336 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -674.593945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.593945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.593945 (E_RNA) where: Base-Base interactions energy: -466.340 where: short stacking energy: -190.306 Base-Backbone interact. energy: -0.236 local terms energy: -208.018365 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -47.763 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -560.090631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090631 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -171.998 Base-Backbone interact. energy: 0.775 local terms energy: -206.901943 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -605.100305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100305 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.782 local terms energy: -196.502727 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -276.644081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.644081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.644081 (E_RNA) where: Base-Base interactions energy: -131.953 where: short stacking energy: -70.709 Base-Backbone interact. energy: -1.591 local terms energy: -143.099871 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -230.468348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.468348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.468348 (E_RNA) where: Base-Base interactions energy: -107.128 where: short stacking energy: -50.359 Base-Backbone interact. energy: 2.171 local terms energy: -125.510863 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: 14.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -834.290148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.290148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.290148 (E_RNA) where: Base-Base interactions energy: -597.509 where: short stacking energy: -243.596 Base-Backbone interact. energy: -0.368 local terms energy: -236.412741 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -819.301825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.301825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.301825 (E_RNA) where: Base-Base interactions energy: -572.470 where: short stacking energy: -240.460 Base-Backbone interact. energy: -2.712 local terms energy: -244.119656 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -767.496165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.496165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.496165 (E_RNA) where: Base-Base interactions energy: -542.046 where: short stacking energy: -249.264 Base-Backbone interact. energy: -0.045 local terms energy: -225.405599 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -74.139 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -757.064426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.064426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.064426 (E_RNA) where: Base-Base interactions energy: -531.032 where: short stacking energy: -212.824 Base-Backbone interact. energy: -0.040 local terms energy: -225.992287 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -753.635327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.635327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.635327 (E_RNA) where: Base-Base interactions energy: -521.438 where: short stacking energy: -233.708 Base-Backbone interact. energy: 0.315 local terms energy: -232.512557 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -682.289009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.289009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.289009 (E_RNA) where: Base-Base interactions energy: -478.256 where: short stacking energy: -191.210 Base-Backbone interact. energy: 2.399 local terms energy: -206.432403 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -570.623540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.623540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623540 (E_RNA) where: Base-Base interactions energy: -355.040 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.196 local terms energy: -215.387576 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -661.057580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.057580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.057580 (E_RNA) where: Base-Base interactions energy: -455.696 where: short stacking energy: -200.640 Base-Backbone interact. energy: -1.309 local terms energy: -204.053103 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -53.713 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -292.751768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.751768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.751768 (E_RNA) where: Base-Base interactions energy: -136.528 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.603 local terms energy: -155.619909 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -215.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.097265 (E_RNA) where: Base-Base interactions energy: -73.311 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.630 local terms energy: -141.155742 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -831.564830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.564830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.564830 (E_RNA) where: Base-Base interactions energy: -582.363 where: short stacking energy: -240.278 Base-Backbone interact. energy: 1.165 local terms energy: -250.366683 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -66.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -829.107374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.107374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.107374 (E_RNA) where: Base-Base interactions energy: -592.159 where: short stacking energy: -238.657 Base-Backbone interact. energy: 0.026 local terms energy: -236.974248 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -782.271358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.271358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.271358 (E_RNA) where: Base-Base interactions energy: -548.832 where: short stacking energy: -224.374 Base-Backbone interact. energy: -0.676 local terms energy: -232.763101 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -56.573 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -761.949253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.949253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.949253 (E_RNA) where: Base-Base interactions energy: -535.650 where: short stacking energy: -237.301 Base-Backbone interact. energy: -0.761 local terms energy: -225.538737 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -64.696 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -737.058754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.058754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.058754 (E_RNA) where: Base-Base interactions energy: -506.926 where: short stacking energy: -223.351 Base-Backbone interact. energy: -0.556 local terms energy: -229.576029 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -674.835204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.835204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.835204 (E_RNA) where: Base-Base interactions energy: -454.495 where: short stacking energy: -188.563 Base-Backbone interact. energy: -0.450 local terms energy: -219.890702 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -58.642 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -708.498506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.498506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.498506 (E_RNA) where: Base-Base interactions energy: -491.058 where: short stacking energy: -205.574 Base-Backbone interact. energy: -0.604 local terms energy: -216.836194 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -570.881094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881094 (E_RNA) where: Base-Base interactions energy: -371.873 where: short stacking energy: -189.762 Base-Backbone interact. energy: 0.039 local terms energy: -199.046453 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -53.485 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -285.595792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.595792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.595792 (E_RNA) where: Base-Base interactions energy: -129.335 where: short stacking energy: -82.560 Base-Backbone interact. energy: 1.856 local terms energy: -158.116760 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -219.446934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.446934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.446934 (E_RNA) where: Base-Base interactions energy: -84.783 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.859 local terms energy: -133.804203 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: 6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -835.714826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.714826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.714826 (E_RNA) where: Base-Base interactions energy: -581.313 where: short stacking energy: -249.005 Base-Backbone interact. energy: -2.772 local terms energy: -251.630313 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -822.816404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.816404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.816404 (E_RNA) where: Base-Base interactions energy: -584.889 where: short stacking energy: -244.405 Base-Backbone interact. energy: -0.798 local terms energy: -237.128692 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -62.558 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -787.313632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.313632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.313632 (E_RNA) where: Base-Base interactions energy: -550.303 where: short stacking energy: -215.719 Base-Backbone interact. energy: -1.198 local terms energy: -235.812604 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -61.363 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -754.508589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.508589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.508589 (E_RNA) where: Base-Base interactions energy: -515.067 where: short stacking energy: -216.998 Base-Backbone interact. energy: -1.498 local terms energy: -237.943511 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -725.792937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.792937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.792937 (E_RNA) where: Base-Base interactions energy: -496.801 where: short stacking energy: -212.713 Base-Backbone interact. energy: -0.074 local terms energy: -228.917971 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -656.810644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.810644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.810644 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -169.202 Base-Backbone interact. energy: -1.412 local terms energy: -209.338536 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -675.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.204723 (E_RNA) where: Base-Base interactions energy: -483.392 where: short stacking energy: -193.824 Base-Backbone interact. energy: -2.487 local terms energy: -189.325809 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -45.110 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -501.667046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.667046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.667046 (E_RNA) where: Base-Base interactions energy: -338.493 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.928 local terms energy: -162.246075 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -15.350 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -287.924060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.924060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.924060 (E_RNA) where: Base-Base interactions energy: -132.580 where: short stacking energy: -77.213 Base-Backbone interact. energy: -1.053 local terms energy: -154.291320 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -201.627822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.627822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.627822 (E_RNA) where: Base-Base interactions energy: -75.598 where: short stacking energy: -69.668 Base-Backbone interact. energy: 2.617 local terms energy: -128.646867 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: 6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -837.781759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.781759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.781759 (E_RNA) where: Base-Base interactions energy: -582.550 where: short stacking energy: -238.546 Base-Backbone interact. energy: -0.377 local terms energy: -254.854468 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -61.305 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -809.947449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.947449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.947449 (E_RNA) where: Base-Base interactions energy: -550.546 where: short stacking energy: -224.895 Base-Backbone interact. energy: -1.520 local terms energy: -257.881424 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -70.546 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -765.596774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.596774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.596774 (E_RNA) where: Base-Base interactions energy: -535.915 where: short stacking energy: -230.879 Base-Backbone interact. energy: -0.052 local terms energy: -229.630418 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -768.541064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.541064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.541064 (E_RNA) where: Base-Base interactions energy: -533.864 where: short stacking energy: -225.346 Base-Backbone interact. energy: -0.497 local terms energy: -234.180421 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -705.021957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.021957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.021957 (E_RNA) where: Base-Base interactions energy: -489.401 where: short stacking energy: -191.348 Base-Backbone interact. energy: -0.717 local terms energy: -214.903804 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -718.948509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.948509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.948509 (E_RNA) where: Base-Base interactions energy: -493.121 where: short stacking energy: -213.909 Base-Backbone interact. energy: -0.266 local terms energy: -225.561464 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -57.893 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -699.330689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.330689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.330689 (E_RNA) where: Base-Base interactions energy: -492.087 where: short stacking energy: -208.601 Base-Backbone interact. energy: -0.073 local terms energy: -207.170813 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -490.562389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.562389 (E_RNA) where: Base-Base interactions energy: -332.341 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.378 local terms energy: -157.843988 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -264.204187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.204187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.204187 (E_RNA) where: Base-Base interactions energy: -129.009 where: short stacking energy: -79.083 Base-Backbone interact. energy: 2.777 local terms energy: -137.971915 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.543 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -205.287496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.287496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.287496 (E_RNA) where: Base-Base interactions energy: -77.908 where: short stacking energy: -74.564 Base-Backbone interact. energy: -2.191 local terms energy: -125.188600 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -840.878694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.878694 (E_RNA) where: Base-Base interactions energy: -579.111 where: short stacking energy: -238.147 Base-Backbone interact. energy: -1.040 local terms energy: -260.727712 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -829.947731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.947731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.947731 (E_RNA) where: Base-Base interactions energy: -584.299 where: short stacking energy: -243.715 Base-Backbone interact. energy: -1.115 local terms energy: -244.532946 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -35.616 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -788.539592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.539592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.539592 (E_RNA) where: Base-Base interactions energy: -545.896 where: short stacking energy: -240.538 Base-Backbone interact. energy: -0.039 local terms energy: -242.603717 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -762.171841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.171841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.171841 (E_RNA) where: Base-Base interactions energy: -534.024 where: short stacking energy: -213.368 Base-Backbone interact. energy: -1.284 local terms energy: -226.863163 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -708.784029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.784029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.784029 (E_RNA) where: Base-Base interactions energy: -489.613 where: short stacking energy: -204.116 Base-Backbone interact. energy: -0.293 local terms energy: -218.877344 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -701.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.699810 (E_RNA) where: Base-Base interactions energy: -488.714 where: short stacking energy: -197.408 Base-Backbone interact. energy: -0.312 local terms energy: -212.673483 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -664.169819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.169819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.169819 (E_RNA) where: Base-Base interactions energy: -465.479 where: short stacking energy: -192.401 Base-Backbone interact. energy: 1.272 local terms energy: -199.963026 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -48.496 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: 255 Temperature: 1.250000 Total energy: -488.752319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.752319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.752319 (E_RNA) where: Base-Base interactions energy: -325.033 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.356 local terms energy: -163.363230 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -276.995291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.995291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.995291 (E_RNA) where: Base-Base interactions energy: -129.676 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.518 local terms energy: -146.802138 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -209.542238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.542238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.542238 (E_RNA) where: Base-Base interactions energy: -71.521 where: short stacking energy: -69.594 Base-Backbone interact. energy: -0.693 local terms energy: -137.328320 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -838.808873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.808873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.808873 (E_RNA) where: Base-Base interactions energy: -592.980 where: short stacking energy: -251.390 Base-Backbone interact. energy: -2.397 local terms energy: -243.431764 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -819.216030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.216030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.216030 (E_RNA) where: Base-Base interactions energy: -577.584 where: short stacking energy: -238.829 Base-Backbone interact. energy: -0.833 local terms energy: -240.799393 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -69.319 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -777.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.100367 (E_RNA) where: Base-Base interactions energy: -525.544 where: short stacking energy: -237.492 Base-Backbone interact. energy: -0.367 local terms energy: -251.189862 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -758.131401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.131401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.131401 (E_RNA) where: Base-Base interactions energy: -529.781 where: short stacking energy: -214.307 Base-Backbone interact. energy: -0.473 local terms energy: -227.877162 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -715.164365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.164365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.164365 (E_RNA) where: Base-Base interactions energy: -493.085 where: short stacking energy: -211.098 Base-Backbone interact. energy: 0.801 local terms energy: -222.880898 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -710.885223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.885223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.885223 (E_RNA) where: Base-Base interactions energy: -490.478 where: short stacking energy: -199.145 Base-Backbone interact. energy: -0.114 local terms energy: -220.292972 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -29.777 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -657.036393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.036393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.036393 (E_RNA) where: Base-Base interactions energy: -460.225 where: short stacking energy: -199.834 Base-Backbone interact. energy: -0.403 local terms energy: -196.408623 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -55.182 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -491.671322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.671322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.671322 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.446 local terms energy: -166.623470 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -34.964 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: 256 Temperature: 1.300000 Total energy: -224.852324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.852324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.852324 (E_RNA) where: Base-Base interactions energy: -99.975 where: short stacking energy: -43.671 Base-Backbone interact. energy: -0.481 local terms energy: -124.395942 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: 16.061 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -195.762572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.762572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.762572 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -63.174 Base-Backbone interact. energy: 1.443 local terms energy: -129.205715 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: 8.074 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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -854.556831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.556831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.556831 (E_RNA) where: Base-Base interactions energy: -593.090 where: short stacking energy: -250.037 Base-Backbone interact. energy: 0.999 local terms energy: -262.465355 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -830.938469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.938469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.938469 (E_RNA) where: Base-Base interactions energy: -583.799 where: short stacking energy: -253.542 Base-Backbone interact. energy: 0.183 local terms energy: -247.322072 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -779.006353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.006353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.006353 (E_RNA) where: Base-Base interactions energy: -534.026 where: short stacking energy: -247.478 Base-Backbone interact. energy: -0.939 local terms energy: -244.041300 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -71.811 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -782.680162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.680162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.680162 (E_RNA) where: Base-Base interactions energy: -552.943 where: short stacking energy: -225.842 Base-Backbone interact. energy: -1.064 local terms energy: -228.672770 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -740.319208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.319208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.319208 (E_RNA) where: Base-Base interactions energy: -508.376 where: short stacking energy: -207.983 Base-Backbone interact. energy: -1.778 local terms energy: -230.165139 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -56.244 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -681.774276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.774276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.774276 (E_RNA) where: Base-Base interactions energy: -464.692 where: short stacking energy: -191.339 Base-Backbone interact. energy: -0.674 local terms energy: -216.408088 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -54.335 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -681.461329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.461329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.461329 (E_RNA) where: Base-Base interactions energy: -478.622 where: short stacking energy: -203.460 Base-Backbone interact. energy: 5.742 local terms energy: -208.581589 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -54.014 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -497.537503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.537503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.537503 (E_RNA) where: Base-Base interactions energy: -328.596 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.237 local terms energy: -168.704549 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -27.493 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -216.496126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.496126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.496126 (E_RNA) where: Base-Base interactions energy: -72.690 where: short stacking energy: -58.879 Base-Backbone interact. energy: -2.152 local terms energy: -141.653938 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -211.197673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.197673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.197673 (E_RNA) where: Base-Base interactions energy: -94.336 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.263 local terms energy: -116.598815 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -4.444 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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -842.058468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.058468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.058468 (E_RNA) where: Base-Base interactions energy: -601.407 where: short stacking energy: -250.723 Base-Backbone interact. energy: 1.098 local terms energy: -241.748654 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -71.796 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: 258 Temperature: 0.950000 Total energy: -841.625428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.625428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.625428 (E_RNA) where: Base-Base interactions energy: -582.896 where: short stacking energy: -244.527 Base-Backbone interact. energy: 0.415 local terms energy: -259.144440 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -787.624075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.624075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.624075 (E_RNA) where: Base-Base interactions energy: -551.109 where: short stacking energy: -253.051 Base-Backbone interact. energy: 0.602 local terms energy: -237.117282 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -69.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -771.747779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.747779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.747779 (E_RNA) where: Base-Base interactions energy: -555.818 where: short stacking energy: -214.329 Base-Backbone interact. energy: 0.652 local terms energy: -216.581620 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -30.849 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -725.544316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.544316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.544316 (E_RNA) where: Base-Base interactions energy: -508.089 where: short stacking energy: -221.680 Base-Backbone interact. energy: 0.483 local terms energy: -217.937511 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -724.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.236390 (E_RNA) where: Base-Base interactions energy: -500.520 where: short stacking energy: -209.765 Base-Backbone interact. energy: -0.382 local terms energy: -223.334314 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -53.042 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -680.905791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.905791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.905791 (E_RNA) where: Base-Base interactions energy: -459.553 where: short stacking energy: -193.409 Base-Backbone interact. energy: -0.368 local terms energy: -220.985264 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -65.550 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -504.065932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.065932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.065932 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -141.431 Base-Backbone interact. energy: -1.292 local terms energy: -188.831397 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.698 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -267.051931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.051931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.051931 (E_RNA) where: Base-Base interactions energy: -126.604 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.399 local terms energy: -140.049044 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -256.865067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.865067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.865067 (E_RNA) where: Base-Base interactions energy: -126.032 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.508 local terms energy: -130.324359 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: 6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -845.093415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.093415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.093415 (E_RNA) where: Base-Base interactions energy: -589.870 where: short stacking energy: -252.726 Base-Backbone interact. energy: 1.859 local terms energy: -257.082753 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -837.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.795088 (E_RNA) where: Base-Base interactions energy: -588.895 where: short stacking energy: -239.128 Base-Backbone interact. energy: -0.494 local terms energy: -248.406173 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -67.120 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -787.189355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.189355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.189355 (E_RNA) where: Base-Base interactions energy: -544.953 where: short stacking energy: -245.061 Base-Backbone interact. energy: -0.580 local terms energy: -241.656634 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -757.065503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.065503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.065503 (E_RNA) where: Base-Base interactions energy: -530.534 where: short stacking energy: -225.844 Base-Backbone interact. energy: 1.830 local terms energy: -228.361800 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -712.231787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.231787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.231787 (E_RNA) where: Base-Base interactions energy: -494.682 where: short stacking energy: -205.164 Base-Backbone interact. energy: -0.108 local terms energy: -217.442031 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -61.341 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -704.531211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.531211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.531211 (E_RNA) where: Base-Base interactions energy: -497.187 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.089 local terms energy: -207.254712 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -52.857 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -685.238760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.238760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.238760 (E_RNA) where: Base-Base interactions energy: -481.477 where: short stacking energy: -197.088 Base-Backbone interact. energy: -1.199 local terms energy: -202.563305 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -56.416 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -495.872658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.872658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.872658 (E_RNA) where: Base-Base interactions energy: -322.358 where: short stacking energy: -148.572 Base-Backbone interact. energy: 2.700 local terms energy: -176.215000 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -227.885326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.885326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.885326 (E_RNA) where: Base-Base interactions energy: -79.361 where: short stacking energy: -59.243 Base-Backbone interact. energy: -1.833 local terms energy: -146.691293 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -202.443068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.443068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.443068 (E_RNA) where: Base-Base interactions energy: -82.993 where: short stacking energy: -61.676 Base-Backbone interact. energy: 0.874 local terms energy: -120.323768 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -849.625761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.625761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.625761 (E_RNA) where: Base-Base interactions energy: -599.923 where: short stacking energy: -251.045 Base-Backbone interact. energy: -0.144 local terms energy: -249.558604 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -71.004 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -827.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.647927 (E_RNA) where: Base-Base interactions energy: -593.533 where: short stacking energy: -244.520 Base-Backbone interact. energy: 0.668 local terms energy: -234.782846 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -66.797 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -772.484278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.484278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.484278 (E_RNA) where: Base-Base interactions energy: -538.011 where: short stacking energy: -241.014 Base-Backbone interact. energy: -0.051 local terms energy: -234.422513 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -744.279904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.279904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.279904 (E_RNA) where: Base-Base interactions energy: -528.736 where: short stacking energy: -219.892 Base-Backbone interact. energy: -1.641 local terms energy: -213.902344 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -734.956626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.956626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.956626 (E_RNA) where: Base-Base interactions energy: -500.134 where: short stacking energy: -216.558 Base-Backbone interact. energy: -0.224 local terms energy: -234.598184 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -58.489 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -701.761998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.761998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.761998 (E_RNA) where: Base-Base interactions energy: -460.698 where: short stacking energy: -201.204 Base-Backbone interact. energy: -0.239 local terms energy: -240.825157 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -644.275674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.275674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.275674 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.779 local terms energy: -200.426634 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -39.525 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -460.104152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.104152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.104152 (E_RNA) where: Base-Base interactions energy: -294.996 where: short stacking energy: -128.742 Base-Backbone interact. energy: 0.049 local terms energy: -165.157993 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -16.615 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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -235.480213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.480213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.480213 (E_RNA) where: Base-Base interactions energy: -105.777 where: short stacking energy: -88.199 Base-Backbone interact. energy: -1.251 local terms energy: -128.451873 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -222.401360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.401360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.401360 (E_RNA) where: Base-Base interactions energy: -93.799 where: short stacking energy: -91.496 Base-Backbone interact. energy: 1.075 local terms energy: -129.676882 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -823.137176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.137176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.137176 (E_RNA) where: Base-Base interactions energy: -574.597 where: short stacking energy: -244.105 Base-Backbone interact. energy: -0.663 local terms energy: -247.877260 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -794.740018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.740018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.740018 (E_RNA) where: Base-Base interactions energy: -571.638 where: short stacking energy: -236.529 Base-Backbone interact. energy: -0.277 local terms energy: -222.825213 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -779.487814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.487814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.487814 (E_RNA) where: Base-Base interactions energy: -521.124 where: short stacking energy: -224.982 Base-Backbone interact. energy: -1.084 local terms energy: -257.280201 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -760.634242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.634242 (E_RNA) where: Base-Base interactions energy: -530.402 where: short stacking energy: -210.156 Base-Backbone interact. energy: -0.344 local terms energy: -229.888326 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -57.614 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -711.487068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.487068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.487068 (E_RNA) where: Base-Base interactions energy: -495.491 where: short stacking energy: -194.226 Base-Backbone interact. energy: -1.268 local terms energy: -214.728651 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -45.353 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -687.379898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.379898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.379898 (E_RNA) where: Base-Base interactions energy: -480.200 where: short stacking energy: -206.558 Base-Backbone interact. energy: -0.781 local terms energy: -206.399402 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -689.797307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.797307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.797307 (E_RNA) where: Base-Base interactions energy: -486.780 where: short stacking energy: -191.450 Base-Backbone interact. energy: -0.733 local terms energy: -202.284274 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -472.155254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.155254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.155254 (E_RNA) where: Base-Base interactions energy: -292.165 where: short stacking energy: -133.576 Base-Backbone interact. energy: 0.677 local terms energy: -180.666937 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -217.137407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.137407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.137407 (E_RNA) where: Base-Base interactions energy: -86.616 where: short stacking energy: -69.918 Base-Backbone interact. energy: -1.023 local terms energy: -129.498757 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -7.357 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -205.697035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.697035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.697035 (E_RNA) where: Base-Base interactions energy: -95.125 where: short stacking energy: -92.649 Base-Backbone interact. energy: 2.516 local terms energy: -113.087833 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -4.043 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -828.881874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.881874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.881874 (E_RNA) where: Base-Base interactions energy: -584.780 where: short stacking energy: -246.786 Base-Backbone interact. energy: 0.692 local terms energy: -244.794338 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -820.713458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.713458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.713458 (E_RNA) where: Base-Base interactions energy: -582.678 where: short stacking energy: -239.046 Base-Backbone interact. energy: -0.165 local terms energy: -237.870532 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -770.217152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.217152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.217152 (E_RNA) where: Base-Base interactions energy: -533.789 where: short stacking energy: -219.564 Base-Backbone interact. energy: -1.640 local terms energy: -234.788899 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -59.789 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -766.084585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.084585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.084585 (E_RNA) where: Base-Base interactions energy: -520.562 where: short stacking energy: -240.672 Base-Backbone interact. energy: -0.886 local terms energy: -244.636931 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -71.223 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -706.028318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.028318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.028318 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -210.440 Base-Backbone interact. energy: -0.707 local terms energy: -220.818514 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -709.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.011569 (E_RNA) where: Base-Base interactions energy: -504.960 where: short stacking energy: -218.553 Base-Backbone interact. energy: 0.513 local terms energy: -204.564803 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -634.231705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.231705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.231705 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.622 local terms energy: -193.792976 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -446.152676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.152676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.152676 (E_RNA) where: Base-Base interactions energy: -283.491 where: short stacking energy: -132.221 Base-Backbone interact. energy: -2.180 local terms energy: -160.482071 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -27.520 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: 262 Temperature: 1.300000 Total energy: -232.845621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.845621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.845621 (E_RNA) where: Base-Base interactions energy: -103.330 where: short stacking energy: -79.113 Base-Backbone interact. energy: -0.211 local terms energy: -129.304633 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -201.977101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.977101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977101 (E_RNA) where: Base-Base interactions energy: -82.360 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.320 local terms energy: -119.296662 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: 4.272 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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -853.699719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.699719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.699719 (E_RNA) where: Base-Base interactions energy: -602.665 where: short stacking energy: -249.281 Base-Backbone interact. energy: -0.485 local terms energy: -250.549684 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -820.244531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.244531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.244531 (E_RNA) where: Base-Base interactions energy: -585.151 where: short stacking energy: -225.101 Base-Backbone interact. energy: -0.901 local terms energy: -234.193022 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -59.868 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -782.727557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.727557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.727557 (E_RNA) where: Base-Base interactions energy: -546.385 where: short stacking energy: -224.195 Base-Backbone interact. energy: -0.040 local terms energy: -236.302413 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -66.475 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -762.247919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.247919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.247919 (E_RNA) where: Base-Base interactions energy: -518.432 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.744 local terms energy: -243.072062 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -35.755 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -726.718845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.718845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.718845 (E_RNA) where: Base-Base interactions energy: -506.053 where: short stacking energy: -224.415 Base-Backbone interact. energy: -0.020 local terms energy: -220.646606 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -62.171 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -713.783371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.783371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.783371 (E_RNA) where: Base-Base interactions energy: -497.398 where: short stacking energy: -213.545 Base-Backbone interact. energy: -1.032 local terms energy: -215.353350 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -63.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -658.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.027269 (E_RNA) where: Base-Base interactions energy: -461.633 where: short stacking energy: -201.040 Base-Backbone interact. energy: 0.887 local terms energy: -197.281686 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.362 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -468.948961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948961 (E_RNA) where: Base-Base interactions energy: -296.671 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.898 local terms energy: -171.379983 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -262.605096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.605096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.605096 (E_RNA) where: Base-Base interactions energy: -113.175 where: short stacking energy: -72.449 Base-Backbone interact. energy: 3.294 local terms energy: -152.724558 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -233.115666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.115666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.115666 (E_RNA) where: Base-Base interactions energy: -92.854 where: short stacking energy: -74.879 Base-Backbone interact. energy: -1.181 local terms energy: -139.080512 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -842.348760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.348760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.348760 (E_RNA) where: Base-Base interactions energy: -585.062 where: short stacking energy: -240.590 Base-Backbone interact. energy: -1.661 local terms energy: -255.625905 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -825.409708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.409708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.409708 (E_RNA) where: Base-Base interactions energy: -575.557 where: short stacking energy: -228.685 Base-Backbone interact. energy: -2.173 local terms energy: -247.679767 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -37.666 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -767.426443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.426443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.426443 (E_RNA) where: Base-Base interactions energy: -522.842 where: short stacking energy: -227.285 Base-Backbone interact. energy: 0.549 local terms energy: -245.134261 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -68.455 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -772.810089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.810089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.810089 (E_RNA) where: Base-Base interactions energy: -547.827 where: short stacking energy: -233.571 Base-Backbone interact. energy: -0.689 local terms energy: -224.293998 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -727.168342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.168342 (E_RNA) where: Base-Base interactions energy: -517.733 where: short stacking energy: -209.969 Base-Backbone interact. energy: -0.485 local terms energy: -208.950310 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -59.924 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -725.354382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.354382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.354382 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -212.967 Base-Backbone interact. energy: -0.425 local terms energy: -217.577384 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -642.187135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.187135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.187135 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -186.363 Base-Backbone interact. energy: 0.573 local terms energy: -204.048996 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -487.130569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130569 (E_RNA) where: Base-Base interactions energy: -308.181 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.430 local terms energy: -178.519316 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -242.379395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.379395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.379395 (E_RNA) where: Base-Base interactions energy: -105.918 where: short stacking energy: -100.112 Base-Backbone interact. energy: 1.948 local terms energy: -138.409956 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -232.596882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.596882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.596882 (E_RNA) where: Base-Base interactions energy: -97.406 where: short stacking energy: -70.156 Base-Backbone interact. energy: 0.051 local terms energy: -135.241677 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -2.291 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -840.163507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.163507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.163507 (E_RNA) where: Base-Base interactions energy: -583.940 where: short stacking energy: -240.927 Base-Backbone interact. energy: 0.667 local terms energy: -256.889632 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -67.454 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: 265 Temperature: 0.950000 Total energy: -820.269861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.269861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.269861 (E_RNA) where: Base-Base interactions energy: -578.257 where: short stacking energy: -235.289 Base-Backbone interact. energy: -0.525 local terms energy: -241.487695 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -60.989 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -783.493805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.493805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.493805 (E_RNA) where: Base-Base interactions energy: -543.520 where: short stacking energy: -258.363 Base-Backbone interact. energy: -1.313 local terms energy: -238.660336 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -71.106 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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -773.203237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.203237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.203237 (E_RNA) where: Base-Base interactions energy: -546.603 where: short stacking energy: -216.553 Base-Backbone interact. energy: -1.110 local terms energy: -225.490116 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -55.858 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -744.170843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.170843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.170843 (E_RNA) where: Base-Base interactions energy: -546.140 where: short stacking energy: -222.138 Base-Backbone interact. energy: -0.512 local terms energy: -197.518956 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -727.839523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.839523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.839523 (E_RNA) where: Base-Base interactions energy: -512.406 where: short stacking energy: -213.260 Base-Backbone interact. energy: -0.500 local terms energy: -214.933982 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -64.562 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: 265 Temperature: 1.200000 Total energy: -661.546653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.546653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.546653 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -192.038 Base-Backbone interact. energy: 0.024 local terms energy: -214.438805 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -478.210576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.210576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210576 (E_RNA) where: Base-Base interactions energy: -313.706 where: short stacking energy: -132.926 Base-Backbone interact. energy: -0.963 local terms energy: -163.541671 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -225.402606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.402606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.402606 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.438 local terms energy: -135.181922 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -203.489137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.489137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.489137 (E_RNA) where: Base-Base interactions energy: -81.316 where: short stacking energy: -73.854 Base-Backbone interact. energy: 0.370 local terms energy: -122.542596 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: 0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -838.901043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.901043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.901043 (E_RNA) where: Base-Base interactions energy: -596.361 where: short stacking energy: -240.913 Base-Backbone interact. energy: -0.335 local terms energy: -242.205441 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -841.032015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.032015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.032015 (E_RNA) where: Base-Base interactions energy: -596.646 where: short stacking energy: -247.116 Base-Backbone interact. energy: -0.153 local terms energy: -244.233391 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -771.256212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.256212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.256212 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -246.409 Base-Backbone interact. energy: 1.196 local terms energy: -241.169048 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -789.228200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.228200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.228200 (E_RNA) where: Base-Base interactions energy: -555.745 where: short stacking energy: -225.674 Base-Backbone interact. energy: 0.487 local terms energy: -233.970401 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -732.769802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.769802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.769802 (E_RNA) where: Base-Base interactions energy: -503.497 where: short stacking energy: -210.750 Base-Backbone interact. energy: 0.146 local terms energy: -229.418649 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -711.028505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.028505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.028505 (E_RNA) where: Base-Base interactions energy: -491.604 where: short stacking energy: -195.560 Base-Backbone interact. energy: 0.501 local terms energy: -219.925807 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -661.104213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.104213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.104213 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -187.591 Base-Backbone interact. energy: -0.866 local terms energy: -217.186754 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -44.616 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -471.047390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.047390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.047390 (E_RNA) where: Base-Base interactions energy: -305.912 where: short stacking energy: -131.023 Base-Backbone interact. energy: 1.379 local terms energy: -166.514903 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -248.068703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.068703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.068703 (E_RNA) where: Base-Base interactions energy: -104.766 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.601 local terms energy: -142.701835 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -227.137707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.137707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.137707 (E_RNA) where: Base-Base interactions energy: -100.917 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.773 local terms energy: -125.447912 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: 6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -845.127677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.127677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.127677 (E_RNA) where: Base-Base interactions energy: -593.548 where: short stacking energy: -243.639 Base-Backbone interact. energy: -0.455 local terms energy: -251.124762 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -833.983050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.983050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.983050 (E_RNA) where: Base-Base interactions energy: -578.488 where: short stacking energy: -246.602 Base-Backbone interact. energy: -0.332 local terms energy: -255.163279 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -67.459 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -766.513532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.513532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.513532 (E_RNA) where: Base-Base interactions energy: -526.506 where: short stacking energy: -235.276 Base-Backbone interact. energy: -0.378 local terms energy: -239.629560 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -792.138660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.138660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.138660 (E_RNA) where: Base-Base interactions energy: -565.072 where: short stacking energy: -223.004 Base-Backbone interact. energy: -1.846 local terms energy: -225.220755 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -730.576131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.576131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.576131 (E_RNA) where: Base-Base interactions energy: -498.578 where: short stacking energy: -215.780 Base-Backbone interact. energy: -0.564 local terms energy: -231.433790 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -68.474 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -704.839196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.839196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.839196 (E_RNA) where: Base-Base interactions energy: -488.060 where: short stacking energy: -191.817 Base-Backbone interact. energy: 0.484 local terms energy: -217.263609 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -33.333 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -651.414394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.414394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.414394 (E_RNA) where: Base-Base interactions energy: -445.786 where: short stacking energy: -183.101 Base-Backbone interact. energy: -0.860 local terms energy: -204.769254 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -477.378554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.378554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.378554 (E_RNA) where: Base-Base interactions energy: -309.236 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.582 local terms energy: -167.560502 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -20.341 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -217.880160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.880160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.880160 (E_RNA) where: Base-Base interactions energy: -87.131 where: short stacking energy: -81.519 Base-Backbone interact. energy: 0.745 local terms energy: -131.493934 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -207.627835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627835 (E_RNA) where: Base-Base interactions energy: -86.740 where: short stacking energy: -71.289 Base-Backbone interact. energy: 0.268 local terms energy: -121.155682 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: 7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -841.075651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.075651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.075651 (E_RNA) where: Base-Base interactions energy: -590.881 where: short stacking energy: -249.830 Base-Backbone interact. energy: -2.173 local terms energy: -248.020969 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -69.171 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -818.112822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.112822 (E_RNA) where: Base-Base interactions energy: -577.028 where: short stacking energy: -246.261 Base-Backbone interact. energy: 0.183 local terms energy: -241.267394 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -782.112558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.112558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.112558 (E_RNA) where: Base-Base interactions energy: -571.303 where: short stacking energy: -239.796 Base-Backbone interact. energy: -0.782 local terms energy: -210.028021 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -760.381362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.381362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.381362 (E_RNA) where: Base-Base interactions energy: -525.294 where: short stacking energy: -221.055 Base-Backbone interact. energy: -0.222 local terms energy: -234.865227 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -68.440 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -761.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.753981 (E_RNA) where: Base-Base interactions energy: -524.172 where: short stacking energy: -226.052 Base-Backbone interact. energy: -1.107 local terms energy: -236.475189 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -709.428863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.428863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.428863 (E_RNA) where: Base-Base interactions energy: -501.229 where: short stacking energy: -206.963 Base-Backbone interact. energy: -0.679 local terms energy: -207.521102 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -64.145 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -669.900528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.900528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.900528 (E_RNA) where: Base-Base interactions energy: -448.027 where: short stacking energy: -190.496 Base-Backbone interact. energy: -0.654 local terms energy: -221.219440 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -39.809 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -481.204433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.204433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.204433 (E_RNA) where: Base-Base interactions energy: -299.799 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.227 local terms energy: -181.178710 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -229.633686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.633686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.633686 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.959 local terms energy: -134.606355 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -214.470548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.470548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.470548 (E_RNA) where: Base-Base interactions energy: -89.316 where: short stacking energy: -61.778 Base-Backbone interact. energy: 0.814 local terms energy: -125.968346 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -849.878494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.878494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.878494 (E_RNA) where: Base-Base interactions energy: -585.194 where: short stacking energy: -249.099 Base-Backbone interact. energy: -1.418 local terms energy: -263.266864 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -807.681956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.681956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.681956 (E_RNA) where: Base-Base interactions energy: -564.991 where: short stacking energy: -223.936 Base-Backbone interact. energy: -1.302 local terms energy: -241.389154 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -785.484607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.484607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.484607 (E_RNA) where: Base-Base interactions energy: -557.357 where: short stacking energy: -238.133 Base-Backbone interact. energy: -1.448 local terms energy: -226.679578 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -70.436 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -772.560524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.560524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.560524 (E_RNA) where: Base-Base interactions energy: -527.872 where: short stacking energy: -226.003 Base-Backbone interact. energy: -0.654 local terms energy: -244.034095 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -753.087876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.087876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.087876 (E_RNA) where: Base-Base interactions energy: -519.479 where: short stacking energy: -237.660 Base-Backbone interact. energy: -0.956 local terms energy: -232.653302 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -68.856 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -699.967191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.967191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.967191 (E_RNA) where: Base-Base interactions energy: -486.529 where: short stacking energy: -189.744 Base-Backbone interact. energy: 3.311 local terms energy: -216.749431 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -690.096134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.096134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.096134 (E_RNA) where: Base-Base interactions energy: -474.614 where: short stacking energy: -196.989 Base-Backbone interact. energy: -0.625 local terms energy: -214.857733 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -472.967286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.967286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.967286 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -139.397 Base-Backbone interact. energy: 0.939 local terms energy: -170.346221 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -285.506990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.506990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.506990 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -91.997 Base-Backbone interact. energy: -1.749 local terms energy: -138.868862 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -231.128642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.128642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.128642 (E_RNA) where: Base-Base interactions energy: -95.292 where: short stacking energy: -68.876 Base-Backbone interact. energy: -1.667 local terms energy: -134.169067 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: 5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -848.286388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.286388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.286388 (E_RNA) where: Base-Base interactions energy: -596.449 where: short stacking energy: -248.376 Base-Backbone interact. energy: 0.109 local terms energy: -251.946805 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -67.074 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -804.206552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.206552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.206552 (E_RNA) where: Base-Base interactions energy: -562.774 where: short stacking energy: -239.438 Base-Backbone interact. energy: -1.146 local terms energy: -240.287021 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -66.590 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -783.368573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.368573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.368573 (E_RNA) where: Base-Base interactions energy: -553.543 where: short stacking energy: -227.683 Base-Backbone interact. energy: -1.344 local terms energy: -228.481615 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -751.543637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.543637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.543637 (E_RNA) where: Base-Base interactions energy: -529.580 where: short stacking energy: -210.280 Base-Backbone interact. energy: -0.069 local terms energy: -221.894552 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -56.192 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -750.590282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.590282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.590282 (E_RNA) where: Base-Base interactions energy: -509.697 where: short stacking energy: -210.782 Base-Backbone interact. energy: -1.505 local terms energy: -239.387898 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -716.784286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.784286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.784286 (E_RNA) where: Base-Base interactions energy: -495.146 where: short stacking energy: -211.008 Base-Backbone interact. energy: -0.773 local terms energy: -220.865767 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -672.063270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.063270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.063270 (E_RNA) where: Base-Base interactions energy: -473.834 where: short stacking energy: -195.729 Base-Backbone interact. energy: -0.675 local terms energy: -197.554150 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -32.090 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -467.496310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.496310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.496310 (E_RNA) where: Base-Base interactions energy: -289.224 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.181 local terms energy: -178.091313 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -27.320 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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -286.714765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.714765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.714765 (E_RNA) where: Base-Base interactions energy: -151.503 where: short stacking energy: -92.030 Base-Backbone interact. energy: 0.319 local terms energy: -135.530394 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -241.695218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.695218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.695218 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -94.579 Base-Backbone interact. energy: 0.225 local terms energy: -130.738163 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -19.638 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: 271 Temperature: 0.900000 Total energy: -839.820276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.820276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.820276 (E_RNA) where: Base-Base interactions energy: -592.530 where: short stacking energy: -248.746 Base-Backbone interact. energy: -2.457 local terms energy: -244.833282 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -70.153 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -807.080853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.080853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.080853 (E_RNA) where: Base-Base interactions energy: -550.515 where: short stacking energy: -250.443 Base-Backbone interact. energy: -0.214 local terms energy: -256.352588 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -810.611211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.611211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.611211 (E_RNA) where: Base-Base interactions energy: -575.723 where: short stacking energy: -226.721 Base-Backbone interact. energy: 0.514 local terms energy: -235.401269 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -766.201593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.201593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.201593 (E_RNA) where: Base-Base interactions energy: -537.460 where: short stacking energy: -216.910 Base-Backbone interact. energy: -0.801 local terms energy: -227.940564 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -68.080 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -739.411341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.411341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.411341 (E_RNA) where: Base-Base interactions energy: -528.839 where: short stacking energy: -227.378 Base-Backbone interact. energy: -0.557 local terms energy: -210.015691 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -61.948 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -718.655123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.655123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.655123 (E_RNA) where: Base-Base interactions energy: -480.148 where: short stacking energy: -205.061 Base-Backbone interact. energy: -0.909 local terms energy: -237.598142 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -58.305 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -670.086855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.086855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.086855 (E_RNA) where: Base-Base interactions energy: -447.069 where: short stacking energy: -195.180 Base-Backbone interact. energy: 0.559 local terms energy: -223.577360 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -489.358061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.358061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358061 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -143.130 Base-Backbone interact. energy: 1.315 local terms energy: -175.291328 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -348.382040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.382040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.382040 (E_RNA) where: Base-Base interactions energy: -211.704 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.013 local terms energy: -136.664510 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -203.598937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.598937 (E_RNA) where: Base-Base interactions energy: -74.644 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.466 local terms energy: -128.488981 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -840.396061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.396061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.396061 (E_RNA) where: Base-Base interactions energy: -590.377 where: short stacking energy: -247.851 Base-Backbone interact. energy: -1.009 local terms energy: -249.010137 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -72.127 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -812.896120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.896120 (E_RNA) where: Base-Base interactions energy: -563.753 where: short stacking energy: -250.411 Base-Backbone interact. energy: -0.602 local terms energy: -248.541976 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -69.943 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -797.888327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.888327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.888327 (E_RNA) where: Base-Base interactions energy: -567.377 where: short stacking energy: -226.101 Base-Backbone interact. energy: -0.163 local terms energy: -230.347707 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -68.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -780.224443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.224443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.224443 (E_RNA) where: Base-Base interactions energy: -544.511 where: short stacking energy: -225.226 Base-Backbone interact. energy: -0.822 local terms energy: -234.891572 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -745.770641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.770641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.770641 (E_RNA) where: Base-Base interactions energy: -520.961 where: short stacking energy: -224.466 Base-Backbone interact. energy: -1.024 local terms energy: -223.785413 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -61.056 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: 272 Temperature: 1.150000 Total energy: -703.822193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.822193 (E_RNA) where: Base-Base interactions energy: -496.815 where: short stacking energy: -213.467 Base-Backbone interact. energy: -0.281 local terms energy: -206.725860 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -57.829 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -648.782926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.782926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.782926 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -190.364 Base-Backbone interact. energy: -0.248 local terms energy: -211.679684 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -478.458086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.458086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.458086 (E_RNA) where: Base-Base interactions energy: -326.149 where: short stacking energy: -143.961 Base-Backbone interact. energy: 0.820 local terms energy: -153.128553 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -307.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.133319 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -93.650 Base-Backbone interact. energy: 3.348 local terms energy: -147.647342 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -209.365546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.365546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.365546 (E_RNA) where: Base-Base interactions energy: -85.023 where: short stacking energy: -54.752 Base-Backbone interact. energy: 1.500 local terms energy: -125.842277 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -818.916917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.916917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.916917 (E_RNA) where: Base-Base interactions energy: -575.289 where: short stacking energy: -227.157 Base-Backbone interact. energy: -2.292 local terms energy: -241.335863 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -61.045 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -782.314453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.314453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.314453 (E_RNA) where: Base-Base interactions energy: -539.991 where: short stacking energy: -232.127 Base-Backbone interact. energy: -0.021 local terms energy: -242.301935 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -782.052240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.052240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.052240 (E_RNA) where: Base-Base interactions energy: -562.829 where: short stacking energy: -229.071 Base-Backbone interact. energy: -0.547 local terms energy: -218.675991 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -63.650 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -780.721369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.721369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.721369 (E_RNA) where: Base-Base interactions energy: -548.104 where: short stacking energy: -235.620 Base-Backbone interact. energy: -1.383 local terms energy: -231.234263 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -747.331765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.331765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.331765 (E_RNA) where: Base-Base interactions energy: -507.914 where: short stacking energy: -210.165 Base-Backbone interact. energy: 2.123 local terms energy: -241.541140 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -748.630488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.630488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.630488 (E_RNA) where: Base-Base interactions energy: -520.978 where: short stacking energy: -220.401 Base-Backbone interact. energy: -2.963 local terms energy: -224.689351 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -65.008 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -674.236082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.236082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.236082 (E_RNA) where: Base-Base interactions energy: -472.291 where: short stacking energy: -199.487 Base-Backbone interact. energy: -0.505 local terms energy: -201.440659 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -59.216 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -492.424202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.424202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.424202 (E_RNA) where: Base-Base interactions energy: -299.740 where: short stacking energy: -146.317 Base-Backbone interact. energy: -3.004 local terms energy: -189.680482 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -331.221227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.221227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.221227 (E_RNA) where: Base-Base interactions energy: -183.598 where: short stacking energy: -108.162 Base-Backbone interact. energy: 1.745 local terms energy: -149.368071 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -213.290786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.290786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.290786 (E_RNA) where: Base-Base interactions energy: -69.339 where: short stacking energy: -66.587 Base-Backbone interact. energy: -0.527 local terms energy: -143.424326 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -830.864858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.864858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.864858 (E_RNA) where: Base-Base interactions energy: -568.925 where: short stacking energy: -248.322 Base-Backbone interact. energy: -0.844 local terms energy: -261.096260 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -822.989871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.989871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.989871 (E_RNA) where: Base-Base interactions energy: -587.608 where: short stacking energy: -243.654 Base-Backbone interact. energy: -2.123 local terms energy: -233.258214 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -68.813 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -823.705139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.705139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.705139 (E_RNA) where: Base-Base interactions energy: -568.065 where: short stacking energy: -251.301 Base-Backbone interact. energy: -1.159 local terms energy: -254.480927 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -776.123778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.123778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.123778 (E_RNA) where: Base-Base interactions energy: -538.791 where: short stacking energy: -209.534 Base-Backbone interact. energy: -0.457 local terms energy: -236.875290 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -735.438333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.438333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.438333 (E_RNA) where: Base-Base interactions energy: -507.591 where: short stacking energy: -232.305 Base-Backbone interact. energy: 0.767 local terms energy: -228.614188 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -743.597890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.597890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.597890 (E_RNA) where: Base-Base interactions energy: -518.915 where: short stacking energy: -212.969 Base-Backbone interact. energy: 0.237 local terms energy: -224.919764 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -64.414 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -681.467876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.467876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.467876 (E_RNA) where: Base-Base interactions energy: -472.888 where: short stacking energy: -188.906 Base-Backbone interact. energy: -1.570 local terms energy: -207.009428 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -52.752 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -484.493199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.493199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493199 (E_RNA) where: Base-Base interactions energy: -307.259 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.032 local terms energy: -177.266040 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -271.774072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.774072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.774072 (E_RNA) where: Base-Base interactions energy: -124.119 where: short stacking energy: -74.352 Base-Backbone interact. energy: -1.447 local terms energy: -146.207595 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -209.839814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.839814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.839814 (E_RNA) where: Base-Base interactions energy: -76.247 where: short stacking energy: -74.158 Base-Backbone interact. energy: -0.459 local terms energy: -133.133971 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -827.396057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.396057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.396057 (E_RNA) where: Base-Base interactions energy: -577.363 where: short stacking energy: -249.693 Base-Backbone interact. energy: -0.954 local terms energy: -249.079397 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -67.969 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -816.278451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.278451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.278451 (E_RNA) where: Base-Base interactions energy: -582.436 where: short stacking energy: -232.117 Base-Backbone interact. energy: -1.347 local terms energy: -232.495811 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -66.310 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -796.003336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.003336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.003336 (E_RNA) where: Base-Base interactions energy: -572.639 where: short stacking energy: -228.245 Base-Backbone interact. energy: -1.448 local terms energy: -221.916746 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -737.693209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.693209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.693209 (E_RNA) where: Base-Base interactions energy: -502.944 where: short stacking energy: -202.907 Base-Backbone interact. energy: -0.921 local terms energy: -233.828008 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -56.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -737.736396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.736396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.736396 (E_RNA) where: Base-Base interactions energy: -510.636 where: short stacking energy: -227.884 Base-Backbone interact. energy: -0.282 local terms energy: -226.819099 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -735.861656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.861656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.861656 (E_RNA) where: Base-Base interactions energy: -517.831 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.296 local terms energy: -217.733992 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -29.095 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: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -682.145413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.145413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.145413 (E_RNA) where: Base-Base interactions energy: -475.217 where: short stacking energy: -189.775 Base-Backbone interact. energy: -0.457 local terms energy: -206.470897 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -461.331104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.331104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.331104 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -140.354 Base-Backbone interact. energy: -2.562 local terms energy: -149.880499 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -296.914322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.914322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.914322 (E_RNA) where: Base-Base interactions energy: -148.004 where: short stacking energy: -81.982 Base-Backbone interact. energy: 3.437 local terms energy: -152.346640 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -203.744324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.744324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.744324 (E_RNA) where: Base-Base interactions energy: -75.364 where: short stacking energy: -57.189 Base-Backbone interact. energy: 1.064 local terms energy: -129.445048 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: 6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -832.129945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.129945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.129945 (E_RNA) where: Base-Base interactions energy: -578.256 where: short stacking energy: -249.231 Base-Backbone interact. energy: -0.817 local terms energy: -253.056981 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -67.692 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -821.463737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.463737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.463737 (E_RNA) where: Base-Base interactions energy: -566.747 where: short stacking energy: -235.652 Base-Backbone interact. energy: -1.239 local terms energy: -253.477446 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -789.624137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.624137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.624137 (E_RNA) where: Base-Base interactions energy: -572.681 where: short stacking energy: -218.809 Base-Backbone interact. energy: -1.077 local terms energy: -215.865998 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -59.567 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -758.006298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.006298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.006298 (E_RNA) where: Base-Base interactions energy: -537.197 where: short stacking energy: -208.918 Base-Backbone interact. energy: -0.710 local terms energy: -220.098463 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -749.153057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.153057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.153057 (E_RNA) where: Base-Base interactions energy: -505.904 where: short stacking energy: -230.067 Base-Backbone interact. energy: -0.166 local terms energy: -243.082762 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -37.486 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: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -711.211631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.211631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.211631 (E_RNA) where: Base-Base interactions energy: -494.820 where: short stacking energy: -195.846 Base-Backbone interact. energy: -0.976 local terms energy: -215.416399 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -52.309 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: -646.142307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.142307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.142307 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -175.892 Base-Backbone interact. energy: -1.621 local terms energy: -208.139923 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -482.560491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.560491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.560491 (E_RNA) where: Base-Base interactions energy: -305.517 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.260 local terms energy: -176.783946 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -341.381869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.381869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.381869 (E_RNA) where: Base-Base interactions energy: -191.312 where: short stacking energy: -108.571 Base-Backbone interact. energy: 1.231 local terms energy: -151.301345 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -13.694 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -200.026481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.026481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.026481 (E_RNA) where: Base-Base interactions energy: -72.645 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.068 local terms energy: -127.313592 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: 7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -838.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.798562 (E_RNA) where: Base-Base interactions energy: -582.383 where: short stacking energy: -257.469 Base-Backbone interact. energy: -2.333 local terms energy: -254.082455 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -69.592 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -823.211838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.211838 (E_RNA) where: Base-Base interactions energy: -567.853 where: short stacking energy: -235.411 Base-Backbone interact. energy: -1.563 local terms energy: -253.796721 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -73.623 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -784.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.469519 (E_RNA) where: Base-Base interactions energy: -559.998 where: short stacking energy: -224.033 Base-Backbone interact. energy: -0.407 local terms energy: -224.064042 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -59.402 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -762.857748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.857748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.857748 (E_RNA) where: Base-Base interactions energy: -537.038 where: short stacking energy: -220.853 Base-Backbone interact. energy: -0.891 local terms energy: -224.927977 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -61.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -735.357108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.357108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.357108 (E_RNA) where: Base-Base interactions energy: -507.537 where: short stacking energy: -221.498 Base-Backbone interact. energy: -0.039 local terms energy: -227.781067 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -642.429152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.429152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.429152 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -180.961 Base-Backbone interact. energy: -0.407 local terms energy: -196.651799 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -49.346 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -694.336823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.336823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.336823 (E_RNA) where: Base-Base interactions energy: -474.196 where: short stacking energy: -186.298 Base-Backbone interact. energy: -0.365 local terms energy: -219.776337 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -57.620 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -478.154854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.154854 (E_RNA) where: Base-Base interactions energy: -291.004 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.814 local terms energy: -186.336387 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -346.128713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.128713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.128713 (E_RNA) where: Base-Base interactions energy: -189.292 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.542 local terms energy: -156.293888 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -197.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.565895 (E_RNA) where: Base-Base interactions energy: -62.495 where: short stacking energy: -56.238 Base-Backbone interact. energy: -0.361 local terms energy: -134.710050 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -841.641814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.641814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.641814 (E_RNA) where: Base-Base interactions energy: -581.268 where: short stacking energy: -254.099 Base-Backbone interact. energy: -1.425 local terms energy: -258.947990 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -76.876 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -804.182520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.182520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.182520 (E_RNA) where: Base-Base interactions energy: -549.537 where: short stacking energy: -239.928 Base-Backbone interact. energy: -0.225 local terms energy: -254.420342 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -73.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -775.704779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.704779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.704779 (E_RNA) where: Base-Base interactions energy: -544.854 where: short stacking energy: -215.155 Base-Backbone interact. energy: -0.450 local terms energy: -230.401092 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -756.714373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.714373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.714373 (E_RNA) where: Base-Base interactions energy: -538.395 where: short stacking energy: -225.702 Base-Backbone interact. energy: -1.649 local terms energy: -216.670207 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -61.091 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -682.933358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.933358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.933358 (E_RNA) where: Base-Base interactions energy: -465.907 where: short stacking energy: -202.162 Base-Backbone interact. energy: 0.765 local terms energy: -217.791480 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -36.665 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -697.228293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.228293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.228293 (E_RNA) where: Base-Base interactions energy: -486.385 where: short stacking energy: -199.451 Base-Backbone interact. energy: -1.025 local terms energy: -209.817563 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -700.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.818795 (E_RNA) where: Base-Base interactions energy: -487.286 where: short stacking energy: -203.405 Base-Backbone interact. energy: -1.223 local terms energy: -212.309974 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -463.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491544 (E_RNA) where: Base-Base interactions energy: -296.463 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.714 local terms energy: -166.314296 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -334.044478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.044478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.044478 (E_RNA) where: Base-Base interactions energy: -193.577 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.675 local terms energy: -139.792122 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -6.580 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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -203.889769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.889769 (E_RNA) where: Base-Base interactions energy: -72.082 where: short stacking energy: -57.130 Base-Backbone interact. energy: -0.555 local terms energy: -131.252712 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -846.734316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.734316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.734316 (E_RNA) where: Base-Base interactions energy: -588.866 where: short stacking energy: -242.060 Base-Backbone interact. energy: 0.207 local terms energy: -258.075703 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -75.336 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -819.302897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.302897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.302897 (E_RNA) where: Base-Base interactions energy: -568.473 where: short stacking energy: -252.599 Base-Backbone interact. energy: -0.919 local terms energy: -249.910614 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -778.595237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.595237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.595237 (E_RNA) where: Base-Base interactions energy: -547.630 where: short stacking energy: -216.257 Base-Backbone interact. energy: 1.284 local terms energy: -232.249267 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -751.001920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.001920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.001920 (E_RNA) where: Base-Base interactions energy: -531.225 where: short stacking energy: -207.381 Base-Backbone interact. energy: -0.512 local terms energy: -219.264757 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -688.840045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.840045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.840045 (E_RNA) where: Base-Base interactions energy: -478.295 where: short stacking energy: -200.023 Base-Backbone interact. energy: 0.038 local terms energy: -210.583172 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -723.637696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.637696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.637696 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -220.204 Base-Backbone interact. energy: -0.157 local terms energy: -221.543183 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -691.926072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.926072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.926072 (E_RNA) where: Base-Base interactions energy: -502.188 where: short stacking energy: -195.529 Base-Backbone interact. energy: -1.393 local terms energy: -188.344965 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -53.152 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -476.552879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.552879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.552879 (E_RNA) where: Base-Base interactions energy: -311.389 where: short stacking energy: -149.738 Base-Backbone interact. energy: 0.953 local terms energy: -166.116327 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -28.258 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: 279 Temperature: 1.300000 Total energy: -312.600149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.600149 (E_RNA) where: Base-Base interactions energy: -151.093 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.171 local terms energy: -161.335999 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -20.951 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -215.075637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.075637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.075637 (E_RNA) where: Base-Base interactions energy: -97.467 where: short stacking energy: -87.567 Base-Backbone interact. energy: 0.058 local terms energy: -117.667423 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -13.541 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -845.922349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.922349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.922349 (E_RNA) where: Base-Base interactions energy: -587.995 where: short stacking energy: -247.273 Base-Backbone interact. energy: -1.687 local terms energy: -256.240332 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -820.856983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.856983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.856983 (E_RNA) where: Base-Base interactions energy: -560.517 where: short stacking energy: -252.969 Base-Backbone interact. energy: -0.682 local terms energy: -259.657390 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -72.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -779.527845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.527845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.527845 (E_RNA) where: Base-Base interactions energy: -534.613 where: short stacking energy: -207.676 Base-Backbone interact. energy: -0.428 local terms energy: -244.486530 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -60.056 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -778.553097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.553097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.553097 (E_RNA) where: Base-Base interactions energy: -548.632 where: short stacking energy: -225.703 Base-Backbone interact. energy: 2.419 local terms energy: -232.339915 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -752.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.534028 (E_RNA) where: Base-Base interactions energy: -521.596 where: short stacking energy: -219.962 Base-Backbone interact. energy: -1.948 local terms energy: -228.989727 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -63.139 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -672.869062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.869062 (E_RNA) where: Base-Base interactions energy: -470.002 where: short stacking energy: -204.922 Base-Backbone interact. energy: 0.647 local terms energy: -203.514376 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -24.870 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -715.333100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.333100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.333100 (E_RNA) where: Base-Base interactions energy: -490.625 where: short stacking energy: -204.818 Base-Backbone interact. energy: 0.166 local terms energy: -224.874249 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -465.348113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.348113 (E_RNA) where: Base-Base interactions energy: -301.480 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.744 local terms energy: -163.124231 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -303.135534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.135534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.135534 (E_RNA) where: Base-Base interactions energy: -153.337 where: short stacking energy: -90.147 Base-Backbone interact. energy: -0.156 local terms energy: -149.643214 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -13.768 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -215.466708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.466708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.466708 (E_RNA) where: Base-Base interactions energy: -83.060 where: short stacking energy: -71.241 Base-Backbone interact. energy: 0.346 local terms energy: -132.753057 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -842.844252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.844252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.844252 (E_RNA) where: Base-Base interactions energy: -573.196 where: short stacking energy: -240.173 Base-Backbone interact. energy: -1.399 local terms energy: -268.248784 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -76.586 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -810.398938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.398938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.398938 (E_RNA) where: Base-Base interactions energy: -563.467 where: short stacking energy: -237.181 Base-Backbone interact. energy: 0.341 local terms energy: -247.272963 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -807.045535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.045535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.045535 (E_RNA) where: Base-Base interactions energy: -569.875 where: short stacking energy: -225.205 Base-Backbone interact. energy: -0.833 local terms energy: -236.337737 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -789.659019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.659019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.659019 (E_RNA) where: Base-Base interactions energy: -547.886 where: short stacking energy: -229.964 Base-Backbone interact. energy: -0.528 local terms energy: -241.245003 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -764.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.243534 (E_RNA) where: Base-Base interactions energy: -529.903 where: short stacking energy: -222.829 Base-Backbone interact. energy: -0.062 local terms energy: -234.278134 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -57.887 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -722.867578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.867578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.867578 (E_RNA) where: Base-Base interactions energy: -512.454 where: short stacking energy: -217.562 Base-Backbone interact. energy: -0.884 local terms energy: -209.529020 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -649.140457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.140457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.140457 (E_RNA) where: Base-Base interactions energy: -443.373 where: short stacking energy: -199.594 Base-Backbone interact. energy: 1.630 local terms energy: -207.396958 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -59.669 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -526.262407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.262407 (E_RNA) where: Base-Base interactions energy: -343.830 where: short stacking energy: -162.148 Base-Backbone interact. energy: 0.792 local terms energy: -183.223772 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -40.860 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: 281 Temperature: 1.300000 Total energy: -318.388274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.388274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.388274 (E_RNA) where: Base-Base interactions energy: -160.931 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.053 local terms energy: -157.404157 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -205.819806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.819806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.819806 (E_RNA) where: Base-Base interactions energy: -72.134 where: short stacking energy: -57.550 Base-Backbone interact. energy: 0.781 local terms energy: -134.466846 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: 3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -849.079344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.079344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.079344 (E_RNA) where: Base-Base interactions energy: -590.788 where: short stacking energy: -244.033 Base-Backbone interact. energy: -0.185 local terms energy: -258.105469 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -77.454 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -816.299926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.299926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.299926 (E_RNA) where: Base-Base interactions energy: -560.202 where: short stacking energy: -240.128 Base-Backbone interact. energy: -0.456 local terms energy: -255.642591 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -785.464475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.464475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.464475 (E_RNA) where: Base-Base interactions energy: -559.079 where: short stacking energy: -228.828 Base-Backbone interact. energy: -1.185 local terms energy: -225.199680 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -63.085 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -797.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.891449 (E_RNA) where: Base-Base interactions energy: -557.535 where: short stacking energy: -225.912 Base-Backbone interact. energy: -2.373 local terms energy: -237.983385 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -764.797875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.797875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.797875 (E_RNA) where: Base-Base interactions energy: -550.686 where: short stacking energy: -223.029 Base-Backbone interact. energy: -1.389 local terms energy: -212.722577 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -61.406 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -694.899856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.899856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.899856 (E_RNA) where: Base-Base interactions energy: -493.257 where: short stacking energy: -205.806 Base-Backbone interact. energy: 1.215 local terms energy: -202.857676 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -684.322870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.322870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.322870 (E_RNA) where: Base-Base interactions energy: -454.153 where: short stacking energy: -198.775 Base-Backbone interact. energy: -0.746 local terms energy: -229.423596 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -497.242487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.242487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.242487 (E_RNA) where: Base-Base interactions energy: -312.985 where: short stacking energy: -132.302 Base-Backbone interact. energy: -1.511 local terms energy: -182.746484 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -19.115 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -335.085271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.085271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085271 (E_RNA) where: Base-Base interactions energy: -194.005 where: short stacking energy: -117.891 Base-Backbone interact. energy: 1.878 local terms energy: -142.957577 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -20.983 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -201.526153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.526153 (E_RNA) where: Base-Base interactions energy: -77.949 where: short stacking energy: -68.151 Base-Backbone interact. energy: 0.173 local terms energy: -123.749510 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -844.010493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.010493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.010493 (E_RNA) where: Base-Base interactions energy: -592.304 where: short stacking energy: -239.648 Base-Backbone interact. energy: -0.278 local terms energy: -251.427746 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -71.569 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -787.447408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.447408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.447408 (E_RNA) where: Base-Base interactions energy: -539.406 where: short stacking energy: -228.588 Base-Backbone interact. energy: -0.205 local terms energy: -247.836755 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -36.468 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -763.690936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.690936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.690936 (E_RNA) where: Base-Base interactions energy: -532.195 where: short stacking energy: -218.296 Base-Backbone interact. energy: 1.534 local terms energy: -233.029718 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -57.271 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -802.668875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.668875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.668875 (E_RNA) where: Base-Base interactions energy: -556.233 where: short stacking energy: -226.855 Base-Backbone interact. energy: -2.121 local terms energy: -244.314822 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -748.466869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.466869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.466869 (E_RNA) where: Base-Base interactions energy: -518.821 where: short stacking energy: -210.265 Base-Backbone interact. energy: -2.603 local terms energy: -227.043292 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -59.668 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -688.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.583253 (E_RNA) where: Base-Base interactions energy: -452.723 where: short stacking energy: -198.364 Base-Backbone interact. energy: -0.222 local terms energy: -235.638207 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -61.509 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: 283 Temperature: 1.200000 Total energy: -689.530510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.530510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.530510 (E_RNA) where: Base-Base interactions energy: -474.069 where: short stacking energy: -199.755 Base-Backbone interact. energy: -1.051 local terms energy: -214.410657 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -488.032286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.032286 (E_RNA) where: Base-Base interactions energy: -314.673 where: short stacking energy: -145.159 Base-Backbone interact. energy: -1.007 local terms energy: -172.351964 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -370.221950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.221950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.221950 (E_RNA) where: Base-Base interactions energy: -212.482 where: short stacking energy: -112.410 Base-Backbone interact. energy: -1.093 local terms energy: -156.647050 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -8.749 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -199.481652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.481652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.481652 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -57.946 Base-Backbone interact. energy: 2.669 local terms energy: -130.752100 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: 4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -849.801451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.801451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.801451 (E_RNA) where: Base-Base interactions energy: -599.189 where: short stacking energy: -257.835 Base-Backbone interact. energy: -1.041 local terms energy: -249.571185 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -806.091280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.091280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.091280 (E_RNA) where: Base-Base interactions energy: -566.413 where: short stacking energy: -237.017 Base-Backbone interact. energy: -0.278 local terms energy: -239.400011 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -773.818100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.818100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.818100 (E_RNA) where: Base-Base interactions energy: -547.999 where: short stacking energy: -220.436 Base-Backbone interact. energy: -0.458 local terms energy: -225.361585 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -787.397687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.397687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.397687 (E_RNA) where: Base-Base interactions energy: -548.713 where: short stacking energy: -229.855 Base-Backbone interact. energy: -0.312 local terms energy: -238.372786 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -67.794 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -747.174019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.174019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.174019 (E_RNA) where: Base-Base interactions energy: -527.390 where: short stacking energy: -207.805 Base-Backbone interact. energy: -1.054 local terms energy: -218.730225 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -670.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.213803 (E_RNA) where: Base-Base interactions energy: -463.462 where: short stacking energy: -199.075 Base-Backbone interact. energy: -0.235 local terms energy: -206.516455 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -705.781993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.781993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.781993 (E_RNA) where: Base-Base interactions energy: -476.862 where: short stacking energy: -215.931 Base-Backbone interact. energy: 0.708 local terms energy: -229.627886 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -65.424 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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -532.343770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.343770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.343770 (E_RNA) where: Base-Base interactions energy: -344.321 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.997 local terms energy: -187.026353 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -364.378205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.378205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378205 (E_RNA) where: Base-Base interactions energy: -211.400 where: short stacking energy: -117.762 Base-Backbone interact. energy: 2.559 local terms energy: -155.537495 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -202.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.839347 (E_RNA) where: Base-Base interactions energy: -76.683 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.501 local terms energy: -125.655530 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -846.541615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.541615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.541615 (E_RNA) where: Base-Base interactions energy: -594.276 where: short stacking energy: -249.478 Base-Backbone interact. energy: 0.027 local terms energy: -252.292091 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -820.094749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.094749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.094749 (E_RNA) where: Base-Base interactions energy: -574.865 where: short stacking energy: -246.958 Base-Backbone interact. energy: -0.362 local terms energy: -244.867530 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -76.739 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -791.867466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.867466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.867466 (E_RNA) where: Base-Base interactions energy: -548.739 where: short stacking energy: -226.849 Base-Backbone interact. energy: 0.249 local terms energy: -243.377695 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -786.418608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.418608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.418608 (E_RNA) where: Base-Base interactions energy: -554.210 where: short stacking energy: -220.994 Base-Backbone interact. energy: -2.642 local terms energy: -229.566633 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -59.823 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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -736.039820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.039820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.039820 (E_RNA) where: Base-Base interactions energy: -519.794 where: short stacking energy: -212.491 Base-Backbone interact. energy: -0.850 local terms energy: -215.396005 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -49.117 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: 285 Temperature: 1.150000 Total energy: -730.984797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.984797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.984797 (E_RNA) where: Base-Base interactions energy: -499.559 where: short stacking energy: -216.282 Base-Backbone interact. energy: -0.375 local terms energy: -231.050532 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -664.861372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.861372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.861372 (E_RNA) where: Base-Base interactions energy: -462.099 where: short stacking energy: -190.951 Base-Backbone interact. energy: -0.490 local terms energy: -202.272363 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -563.694820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.694820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.694820 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.488 local terms energy: -209.393085 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -45.035 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -288.151819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.151819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.151819 (E_RNA) where: Base-Base interactions energy: -142.562 where: short stacking energy: -82.383 Base-Backbone interact. energy: -1.637 local terms energy: -143.952725 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -7.759 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -237.857449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.857449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.857449 (E_RNA) where: Base-Base interactions energy: -88.593 where: short stacking energy: -69.184 Base-Backbone interact. energy: 1.774 local terms energy: -151.038381 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -0.979 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -836.449340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.449340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.449340 (E_RNA) where: Base-Base interactions energy: -580.151 where: short stacking energy: -244.892 Base-Backbone interact. energy: -0.212 local terms energy: -256.086871 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -72.400 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -817.572244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.572244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.572244 (E_RNA) where: Base-Base interactions energy: -582.299 where: short stacking energy: -259.549 Base-Backbone interact. energy: 1.070 local terms energy: -236.342727 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -70.432 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -808.854130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.854130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.854130 (E_RNA) where: Base-Base interactions energy: -564.764 where: short stacking energy: -242.504 Base-Backbone interact. energy: -1.928 local terms energy: -242.162099 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -34.012 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -796.664948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.664948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.664948 (E_RNA) where: Base-Base interactions energy: -568.337 where: short stacking energy: -226.335 Base-Backbone interact. energy: -0.572 local terms energy: -227.755215 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -721.698893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.698893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.698893 (E_RNA) where: Base-Base interactions energy: -511.820 where: short stacking energy: -222.286 Base-Backbone interact. energy: -1.297 local terms energy: -208.581700 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -59.400 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -717.602684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.602684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.602684 (E_RNA) where: Base-Base interactions energy: -508.415 where: short stacking energy: -209.679 Base-Backbone interact. energy: -0.403 local terms energy: -208.785046 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -31.127 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -649.427002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.427002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.427002 (E_RNA) where: Base-Base interactions energy: -453.303 where: short stacking energy: -193.600 Base-Backbone interact. energy: 0.654 local terms energy: -196.777467 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -48.628 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -565.462456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.462456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462456 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -166.287 Base-Backbone interact. energy: 1.164 local terms energy: -192.832498 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -282.652494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.652494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.652494 (E_RNA) where: Base-Base interactions energy: -141.891 where: short stacking energy: -87.987 Base-Backbone interact. energy: -0.345 local terms energy: -140.416574 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -203.110253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110253 (E_RNA) where: Base-Base interactions energy: -78.985 where: short stacking energy: -70.396 Base-Backbone interact. energy: 2.360 local terms energy: -126.484499 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -844.521066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.521066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.521066 (E_RNA) where: Base-Base interactions energy: -591.784 where: short stacking energy: -239.878 Base-Backbone interact. energy: -1.109 local terms energy: -251.627740 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -821.513778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.513778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.513778 (E_RNA) where: Base-Base interactions energy: -576.653 where: short stacking energy: -244.559 Base-Backbone interact. energy: -1.229 local terms energy: -243.631423 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -818.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.730592 (E_RNA) where: Base-Base interactions energy: -570.143 where: short stacking energy: -238.310 Base-Backbone interact. energy: -0.881 local terms energy: -247.706067 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -74.189 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: 287 Temperature: 1.050000 Total energy: -769.033590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.033590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.033590 (E_RNA) where: Base-Base interactions energy: -541.167 where: short stacking energy: -216.170 Base-Backbone interact. energy: -0.146 local terms energy: -227.721068 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -61.279 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -739.099108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.099108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.099108 (E_RNA) where: Base-Base interactions energy: -516.695 where: short stacking energy: -216.650 Base-Backbone interact. energy: -1.964 local terms energy: -220.440407 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -61.643 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -723.446401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.446401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.446401 (E_RNA) where: Base-Base interactions energy: -516.510 where: short stacking energy: -218.300 Base-Backbone interact. energy: 2.123 local terms energy: -209.059455 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -22.202 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -669.506447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.506447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.506447 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -190.312 Base-Backbone interact. energy: -1.608 local terms energy: -219.847441 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -553.100311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100311 (E_RNA) where: Base-Base interactions energy: -354.847 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.182 local terms energy: -198.071574 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -41.260 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -275.715698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.715698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.715698 (E_RNA) where: Base-Base interactions energy: -124.596 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.874 local terms energy: -150.245156 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: 0.558 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -210.959865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.959865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.959865 (E_RNA) where: Base-Base interactions energy: -75.553 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.704 local terms energy: -134.703137 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -849.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.412425 (E_RNA) where: Base-Base interactions energy: -592.309 where: short stacking energy: -244.967 Base-Backbone interact. energy: 0.983 local terms energy: -258.086702 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -71.561 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: 288 Temperature: 0.950000 Total energy: -831.844928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.844928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.844928 (E_RNA) where: Base-Base interactions energy: -586.246 where: short stacking energy: -253.912 Base-Backbone interact. energy: -2.387 local terms energy: -243.212495 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -65.159 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -801.524324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.524324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.524324 (E_RNA) where: Base-Base interactions energy: -559.458 where: short stacking energy: -237.941 Base-Backbone interact. energy: -1.485 local terms energy: -240.581719 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -777.948821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.948821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.948821 (E_RNA) where: Base-Base interactions energy: -552.743 where: short stacking energy: -209.934 Base-Backbone interact. energy: -1.061 local terms energy: -224.144564 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -29.704 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -746.288341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.288341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.288341 (E_RNA) where: Base-Base interactions energy: -513.444 where: short stacking energy: -221.897 Base-Backbone interact. energy: -0.259 local terms energy: -232.585463 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -68.148 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -743.421422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.421422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.421422 (E_RNA) where: Base-Base interactions energy: -525.572 where: short stacking energy: -210.158 Base-Backbone interact. energy: 8.366 local terms energy: -226.215533 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -33.850 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -666.892312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.892312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.892312 (E_RNA) where: Base-Base interactions energy: -457.181 where: short stacking energy: -185.064 Base-Backbone interact. energy: 1.389 local terms energy: -211.099399 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -585.879808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.879808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.879808 (E_RNA) where: Base-Base interactions energy: -396.475 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.790 local terms energy: -188.614530 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -221.721376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.721376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.721376 (E_RNA) where: Base-Base interactions energy: -86.641 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.157 local terms energy: -134.923603 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -212.143779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.143779 (E_RNA) where: Base-Base interactions energy: -81.644 where: short stacking energy: -45.674 Base-Backbone interact. energy: -1.552 local terms energy: -128.947205 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: 9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -853.876197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.876197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.876197 (E_RNA) where: Base-Base interactions energy: -608.788 where: short stacking energy: -238.230 Base-Backbone interact. energy: -1.760 local terms energy: -243.328722 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -820.815962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.815962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.815962 (E_RNA) where: Base-Base interactions energy: -571.571 where: short stacking energy: -253.758 Base-Backbone interact. energy: -0.959 local terms energy: -248.285748 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -803.661652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.661652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.661652 (E_RNA) where: Base-Base interactions energy: -560.289 where: short stacking energy: -234.941 Base-Backbone interact. energy: -2.610 local terms energy: -240.762697 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -789.499386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.499386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.499386 (E_RNA) where: Base-Base interactions energy: -563.125 where: short stacking energy: -203.462 Base-Backbone interact. energy: -0.374 local terms energy: -226.000570 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -751.002080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.002080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.002080 (E_RNA) where: Base-Base interactions energy: -534.652 where: short stacking energy: -219.400 Base-Backbone interact. energy: 1.258 local terms energy: -217.607867 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -735.956843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.956843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.956843 (E_RNA) where: Base-Base interactions energy: -503.769 where: short stacking energy: -237.783 Base-Backbone interact. energy: -0.354 local terms energy: -231.833968 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -676.314803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.314803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.314803 (E_RNA) where: Base-Base interactions energy: -463.319 where: short stacking energy: -196.271 Base-Backbone interact. energy: -0.344 local terms energy: -212.651902 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -59.166 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -588.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147460 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -175.828 Base-Backbone interact. energy: 0.442 local terms energy: -186.175906 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -45.872 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -235.493803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.493803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.493803 (E_RNA) where: Base-Base interactions energy: -85.223 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.313 local terms energy: -149.958140 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -3.577 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: 289 Temperature: 1.350000 Total energy: -229.717623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.717623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.717623 (E_RNA) where: Base-Base interactions energy: -106.301 where: short stacking energy: -70.935 Base-Backbone interact. energy: 0.414 local terms energy: -123.831400 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -4.272 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -826.142704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.142704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.142704 (E_RNA) where: Base-Base interactions energy: -569.180 where: short stacking energy: -252.851 Base-Backbone interact. energy: -0.591 local terms energy: -256.371914 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -71.565 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -822.334864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.334864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.334864 (E_RNA) where: Base-Base interactions energy: -579.678 where: short stacking energy: -244.453 Base-Backbone interact. energy: -1.206 local terms energy: -241.450154 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -787.088116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.088116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.088116 (E_RNA) where: Base-Base interactions energy: -555.177 where: short stacking energy: -226.784 Base-Backbone interact. energy: -1.116 local terms energy: -230.795559 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -67.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -786.820320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.820320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.820320 (E_RNA) where: Base-Base interactions energy: -550.210 where: short stacking energy: -223.934 Base-Backbone interact. energy: 0.655 local terms energy: -237.265356 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -761.093854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.093854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.093854 (E_RNA) where: Base-Base interactions energy: -527.527 where: short stacking energy: -236.473 Base-Backbone interact. energy: -0.793 local terms energy: -232.774027 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -69.227 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -739.579926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.579926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.579926 (E_RNA) where: Base-Base interactions energy: -519.067 where: short stacking energy: -216.509 Base-Backbone interact. energy: -0.936 local terms energy: -219.576091 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -660.105987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.105987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.105987 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -201.551 Base-Backbone interact. energy: -0.197 local terms energy: -219.166285 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -536.863267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863267 (E_RNA) where: Base-Base interactions energy: -358.955 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.267 local terms energy: -177.641728 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -39.170 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: 290 Temperature: 1.300000 Total energy: -210.933934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.933934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.933934 (E_RNA) where: Base-Base interactions energy: -86.206 where: short stacking energy: -84.314 Base-Backbone interact. energy: 0.821 local terms energy: -125.548079 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -204.288182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.288182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.288182 (E_RNA) where: Base-Base interactions energy: -73.452 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.489 local terms energy: -130.347614 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: 0.822 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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -826.342605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.342605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.342605 (E_RNA) where: Base-Base interactions energy: -560.150 where: short stacking energy: -236.219 Base-Backbone interact. energy: -0.732 local terms energy: -265.460620 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -66.108 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -823.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.708446 (E_RNA) where: Base-Base interactions energy: -567.690 where: short stacking energy: -239.542 Base-Backbone interact. energy: -0.293 local terms energy: -255.725071 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -75.939 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -798.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.137069 (E_RNA) where: Base-Base interactions energy: -554.644 where: short stacking energy: -216.181 Base-Backbone interact. energy: -0.353 local terms energy: -243.140236 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -777.970627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.970627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.970627 (E_RNA) where: Base-Base interactions energy: -557.018 where: short stacking energy: -229.969 Base-Backbone interact. energy: -0.876 local terms energy: -220.076624 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -757.939792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.939792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.939792 (E_RNA) where: Base-Base interactions energy: -531.882 where: short stacking energy: -224.129 Base-Backbone interact. energy: -1.257 local terms energy: -224.801411 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -32.004 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: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -742.032363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.032363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.032363 (E_RNA) where: Base-Base interactions energy: -533.224 where: short stacking energy: -222.345 Base-Backbone interact. energy: -1.418 local terms energy: -207.390299 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -27.198 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -636.065165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.065165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.065165 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.356 local terms energy: -206.518705 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -46.648 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -562.298473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298473 (E_RNA) where: Base-Base interactions energy: -381.708 where: short stacking energy: -176.925 Base-Backbone interact. energy: 1.029 local terms energy: -181.619477 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -45.516 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: 291 Temperature: 1.300000 Total energy: -225.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.273983 (E_RNA) where: Base-Base interactions energy: -75.899 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.955 local terms energy: -148.419870 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -202.353381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.353381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.353381 (E_RNA) where: Base-Base interactions energy: -77.307 where: short stacking energy: -55.491 Base-Backbone interact. energy: 2.473 local terms energy: -127.519251 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: 7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -839.950236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.950236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.950236 (E_RNA) where: Base-Base interactions energy: -585.689 where: short stacking energy: -247.296 Base-Backbone interact. energy: -0.623 local terms energy: -253.637743 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -815.549237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.549237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.549237 (E_RNA) where: Base-Base interactions energy: -571.899 where: short stacking energy: -247.008 Base-Backbone interact. energy: -0.726 local terms energy: -242.924680 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -793.389463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.389463 (E_RNA) where: Base-Base interactions energy: -576.029 where: short stacking energy: -223.657 Base-Backbone interact. energy: -0.089 local terms energy: -217.271234 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -777.045197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.045197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.045197 (E_RNA) where: Base-Base interactions energy: -545.130 where: short stacking energy: -229.341 Base-Backbone interact. energy: -1.369 local terms energy: -230.546626 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -740.137417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.137417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.137417 (E_RNA) where: Base-Base interactions energy: -507.114 where: short stacking energy: -213.021 Base-Backbone interact. energy: -0.565 local terms energy: -232.458279 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -735.007181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.007181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.007181 (E_RNA) where: Base-Base interactions energy: -516.366 where: short stacking energy: -208.947 Base-Backbone interact. energy: -1.160 local terms energy: -217.480998 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -63.931 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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -657.317532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.317532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.317532 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -185.973 Base-Backbone interact. energy: 1.456 local terms energy: -208.818908 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -563.789496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789496 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.098 local terms energy: -192.063951 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -45.284 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -229.980379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.980379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.980379 (E_RNA) where: Base-Base interactions energy: -102.669 where: short stacking energy: -66.892 Base-Backbone interact. energy: 0.628 local terms energy: -127.939571 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: 1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -209.204953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.204953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.204953 (E_RNA) where: Base-Base interactions energy: -76.274 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.078 local terms energy: -132.853312 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: 5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -852.264016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.264016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.264016 (E_RNA) where: Base-Base interactions energy: -595.945 where: short stacking energy: -255.117 Base-Backbone interact. energy: 1.855 local terms energy: -258.173769 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -834.767165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.767165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.767165 (E_RNA) where: Base-Base interactions energy: -594.477 where: short stacking energy: -236.090 Base-Backbone interact. energy: -1.146 local terms energy: -239.143533 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -68.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -789.539996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.539996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.539996 (E_RNA) where: Base-Base interactions energy: -537.069 where: short stacking energy: -241.632 Base-Backbone interact. energy: -0.304 local terms energy: -252.166728 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -70.534 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -793.457149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.457149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.457149 (E_RNA) where: Base-Base interactions energy: -548.782 where: short stacking energy: -221.271 Base-Backbone interact. energy: 0.765 local terms energy: -245.439585 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -63.701 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: 293 Temperature: 1.100000 Total energy: -730.824341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.824341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.824341 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -218.220 Base-Backbone interact. energy: 2.435 local terms energy: -234.181516 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -729.895791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.895791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.895791 (E_RNA) where: Base-Base interactions energy: -524.433 where: short stacking energy: -213.099 Base-Backbone interact. energy: -1.062 local terms energy: -204.401044 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -673.593270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.593270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.593270 (E_RNA) where: Base-Base interactions energy: -476.106 where: short stacking energy: -200.195 Base-Backbone interact. energy: -1.288 local terms energy: -196.199979 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -50.067 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -557.573479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.573479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.573479 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.362 local terms energy: -188.306174 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -231.362573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.362573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.362573 (E_RNA) where: Base-Base interactions energy: -107.814 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.638 local terms energy: -122.909882 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: 5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -323.922958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.922958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.922958 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.142 local terms energy: -147.471345 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -11.696 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -853.948804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.948804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.948804 (E_RNA) where: Base-Base interactions energy: -593.978 where: short stacking energy: -246.681 Base-Backbone interact. energy: 0.045 local terms energy: -260.016124 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -824.818047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.818047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.818047 (E_RNA) where: Base-Base interactions energy: -585.493 where: short stacking energy: -239.112 Base-Backbone interact. energy: -3.513 local terms energy: -235.811545 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -781.046118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.046118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.046118 (E_RNA) where: Base-Base interactions energy: -559.657 where: short stacking energy: -210.645 Base-Backbone interact. energy: -0.072 local terms energy: -221.317208 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -762.805311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.805311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.805311 (E_RNA) where: Base-Base interactions energy: -539.312 where: short stacking energy: -244.550 Base-Backbone interact. energy: -0.143 local terms energy: -223.350291 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -740.469315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.469315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.469315 (E_RNA) where: Base-Base interactions energy: -506.605 where: short stacking energy: -218.349 Base-Backbone interact. energy: 0.679 local terms energy: -234.543928 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -66.688 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -730.461173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.461173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.461173 (E_RNA) where: Base-Base interactions energy: -506.177 where: short stacking energy: -203.772 Base-Backbone interact. energy: -0.514 local terms energy: -223.770576 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -659.804854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.804854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.804854 (E_RNA) where: Base-Base interactions energy: -466.187 where: short stacking energy: -183.816 Base-Backbone interact. energy: -0.203 local terms energy: -193.415098 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -555.388912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.388912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388912 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.199 local terms energy: -195.537150 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -43.881 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -367.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.833738 (E_RNA) where: Base-Base interactions energy: -205.388 where: short stacking energy: -91.918 Base-Backbone interact. energy: -1.577 local terms energy: -160.868826 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -14.991 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -260.795876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.795876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.795876 (E_RNA) where: Base-Base interactions energy: -112.418 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.180 local terms energy: -148.197282 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: 1.115 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -837.993552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.993552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.993552 (E_RNA) where: Base-Base interactions energy: -588.150 where: short stacking energy: -235.580 Base-Backbone interact. energy: -1.123 local terms energy: -248.720010 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -68.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -805.780486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.780486 (E_RNA) where: Base-Base interactions energy: -548.224 where: short stacking energy: -228.969 Base-Backbone interact. energy: -0.991 local terms energy: -256.565078 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -66.021 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -801.102074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.102074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.102074 (E_RNA) where: Base-Base interactions energy: -558.552 where: short stacking energy: -219.003 Base-Backbone interact. energy: -0.291 local terms energy: -242.259199 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -757.351143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.351143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.351143 (E_RNA) where: Base-Base interactions energy: -519.893 where: short stacking energy: -228.643 Base-Backbone interact. energy: -0.721 local terms energy: -236.737489 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -69.564 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -742.654201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.654201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.654201 (E_RNA) where: Base-Base interactions energy: -526.096 where: short stacking energy: -217.103 Base-Backbone interact. energy: -0.048 local terms energy: -216.510576 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -734.563917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.563917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.563917 (E_RNA) where: Base-Base interactions energy: -512.771 where: short stacking energy: -226.286 Base-Backbone interact. energy: 0.826 local terms energy: -222.618778 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -27.698 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -689.359230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.359230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.359230 (E_RNA) where: Base-Base interactions energy: -478.317 where: short stacking energy: -195.126 Base-Backbone interact. energy: -0.821 local terms energy: -210.221390 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -54.962 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -561.577725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577725 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.556 local terms energy: -190.238817 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -372.059497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.059497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.059497 (E_RNA) where: Base-Base interactions energy: -226.579 where: short stacking energy: -129.477 Base-Backbone interact. energy: 3.414 local terms energy: -148.895255 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -224.677144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.677144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.677144 (E_RNA) where: Base-Base interactions energy: -87.835 where: short stacking energy: -69.187 Base-Backbone interact. energy: 1.719 local terms energy: -138.560818 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: 5.861 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -841.679481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.679481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.679481 (E_RNA) where: Base-Base interactions energy: -573.917 where: short stacking energy: -240.858 Base-Backbone interact. energy: -1.226 local terms energy: -266.536853 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -73.846 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: 296 Temperature: 0.950000 Total energy: -822.128867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.128867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.128867 (E_RNA) where: Base-Base interactions energy: -568.607 where: short stacking energy: -238.537 Base-Backbone interact. energy: -1.269 local terms energy: -252.253329 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -802.001343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.001343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.001343 (E_RNA) where: Base-Base interactions energy: -570.955 where: short stacking energy: -231.011 Base-Backbone interact. energy: 0.924 local terms energy: -231.970547 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -760.467345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.467345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.467345 (E_RNA) where: Base-Base interactions energy: -526.293 where: short stacking energy: -223.168 Base-Backbone interact. energy: -0.194 local terms energy: -233.980416 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -744.992030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.992030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.992030 (E_RNA) where: Base-Base interactions energy: -513.495 where: short stacking energy: -212.629 Base-Backbone interact. energy: -0.588 local terms energy: -230.909661 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -58.046 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: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -713.726483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.726483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.726483 (E_RNA) where: Base-Base interactions energy: -499.832 where: short stacking energy: -212.518 Base-Backbone interact. energy: -1.280 local terms energy: -212.613994 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -57.732 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: 296 Temperature: 1.200000 Total energy: -701.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.863020 (E_RNA) where: Base-Base interactions energy: -480.812 where: short stacking energy: -205.010 Base-Backbone interact. energy: -2.046 local terms energy: -219.004555 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -60.815 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -565.993925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993925 (E_RNA) where: Base-Base interactions energy: -361.588 where: short stacking energy: -162.415 Base-Backbone interact. energy: 0.991 local terms energy: -205.397167 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -52.359 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -361.205544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.205544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.205544 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -110.728 Base-Backbone interact. energy: 0.766 local terms energy: -155.300269 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -216.079492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.079492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.079492 (E_RNA) where: Base-Base interactions energy: -97.898 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.767 local terms energy: -117.413996 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -0.088 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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -842.929066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.929066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.929066 (E_RNA) where: Base-Base interactions energy: -577.201 where: short stacking energy: -242.554 Base-Backbone interact. energy: -0.937 local terms energy: -264.791089 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -77.000 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -829.199679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.199679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.199679 (E_RNA) where: Base-Base interactions energy: -587.547 where: short stacking energy: -213.709 Base-Backbone interact. energy: 0.238 local terms energy: -241.890414 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -31.190 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -811.131450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.131450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.131450 (E_RNA) where: Base-Base interactions energy: -568.430 where: short stacking energy: -243.075 Base-Backbone interact. energy: -1.166 local terms energy: -241.535083 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -758.645042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.645042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.645042 (E_RNA) where: Base-Base interactions energy: -533.010 where: short stacking energy: -229.847 Base-Backbone interact. energy: -0.350 local terms energy: -225.284629 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -62.681 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -763.507319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.507319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.507319 (E_RNA) where: Base-Base interactions energy: -524.434 where: short stacking energy: -230.372 Base-Backbone interact. energy: 0.147 local terms energy: -239.221065 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -69.718 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -729.277540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.277540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.277540 (E_RNA) where: Base-Base interactions energy: -516.805 where: short stacking energy: -212.464 Base-Backbone interact. energy: -0.754 local terms energy: -211.718794 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -704.668760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.668760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.668760 (E_RNA) where: Base-Base interactions energy: -490.261 where: short stacking energy: -217.498 Base-Backbone interact. energy: 2.962 local terms energy: -217.369210 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -550.234743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234743 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -157.589 Base-Backbone interact. energy: 0.711 local terms energy: -169.099687 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -358.069578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.069578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.069578 (E_RNA) where: Base-Base interactions energy: -196.737 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.871 local terms energy: -160.461397 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -213.035486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.035486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.035486 (E_RNA) where: Base-Base interactions energy: -88.242 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.524 local terms energy: -124.269074 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -830.479282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.479282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.479282 (E_RNA) where: Base-Base interactions energy: -596.153 where: short stacking energy: -218.740 Base-Backbone interact. energy: -0.707 local terms energy: -233.619148 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -834.810944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.810944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.810944 (E_RNA) where: Base-Base interactions energy: -580.323 where: short stacking energy: -245.443 Base-Backbone interact. energy: -0.538 local terms energy: -253.950646 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -72.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -804.386465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.386465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.386465 (E_RNA) where: Base-Base interactions energy: -565.075 where: short stacking energy: -234.340 Base-Backbone interact. energy: -1.073 local terms energy: -238.238724 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -753.380729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.380729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.380729 (E_RNA) where: Base-Base interactions energy: -525.543 where: short stacking energy: -229.940 Base-Backbone interact. energy: 0.144 local terms energy: -227.981929 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -58.898 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -764.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.219332 (E_RNA) where: Base-Base interactions energy: -540.667 where: short stacking energy: -220.613 Base-Backbone interact. energy: 0.891 local terms energy: -224.443759 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -735.732811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.732811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.732811 (E_RNA) where: Base-Base interactions energy: -513.824 where: short stacking energy: -230.462 Base-Backbone interact. energy: -1.280 local terms energy: -220.628870 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -64.029 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: 298 Temperature: 1.200000 Total energy: -673.089180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.089180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.089180 (E_RNA) where: Base-Base interactions energy: -472.311 where: short stacking energy: -214.595 Base-Backbone interact. energy: -0.186 local terms energy: -200.592168 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -58.345 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -541.964886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964886 (E_RNA) where: Base-Base interactions energy: -356.915 where: short stacking energy: -154.224 Base-Backbone interact. energy: -1.051 local terms energy: -183.999697 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -330.647059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.647059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.647059 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -87.482 Base-Backbone interact. energy: -1.287 local terms energy: -145.413028 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -208.243792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.243792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.243792 (E_RNA) where: Base-Base interactions energy: -78.698 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.154 local terms energy: -129.391102 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -1.813 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -830.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.019563 (E_RNA) where: Base-Base interactions energy: -593.131 where: short stacking energy: -224.699 Base-Backbone interact. energy: -1.895 local terms energy: -234.993692 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -62.325 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -843.124707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.124707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.124707 (E_RNA) where: Base-Base interactions energy: -593.948 where: short stacking energy: -244.099 Base-Backbone interact. energy: -0.339 local terms energy: -248.837833 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -780.256827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.256827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.256827 (E_RNA) where: Base-Base interactions energy: -542.498 where: short stacking energy: -237.463 Base-Backbone interact. energy: -1.685 local terms energy: -236.073862 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -753.323232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.323232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.323232 (E_RNA) where: Base-Base interactions energy: -534.037 where: short stacking energy: -241.762 Base-Backbone interact. energy: -0.412 local terms energy: -218.874490 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -749.162152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.162152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.162152 (E_RNA) where: Base-Base interactions energy: -527.143 where: short stacking energy: -214.155 Base-Backbone interact. energy: -0.859 local terms energy: -221.160440 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -64.455 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -734.626680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.626680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.626680 (E_RNA) where: Base-Base interactions energy: -510.714 where: short stacking energy: -223.412 Base-Backbone interact. energy: -1.273 local terms energy: -222.638982 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -36.519 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -661.495646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.495646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.495646 (E_RNA) where: Base-Base interactions energy: -452.224 where: short stacking energy: -189.979 Base-Backbone interact. energy: -0.311 local terms energy: -208.961108 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -539.877490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.877490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877490 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -154.294 Base-Backbone interact. energy: 3.103 local terms energy: -179.498022 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.881 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -347.800512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.800512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.800512 (E_RNA) where: Base-Base interactions energy: -209.546 where: short stacking energy: -110.697 Base-Backbone interact. energy: 0.069 local terms energy: -138.323602 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -227.835620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.835620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.835620 (E_RNA) where: Base-Base interactions energy: -93.095 where: short stacking energy: -77.489 Base-Backbone interact. energy: 2.367 local terms energy: -137.107561 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -833.066367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.066367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.066367 (E_RNA) where: Base-Base interactions energy: -586.804 where: short stacking energy: -228.407 Base-Backbone interact. energy: -0.130 local terms energy: -246.131945 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -32.791 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -819.222708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.222708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.222708 (E_RNA) where: Base-Base interactions energy: -566.043 where: short stacking energy: -246.519 Base-Backbone interact. energy: -0.753 local terms energy: -252.426985 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -785.374967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.374967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.374967 (E_RNA) where: Base-Base interactions energy: -543.864 where: short stacking energy: -234.735 Base-Backbone interact. energy: -0.083 local terms energy: -241.428320 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -782.326249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.326249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.326249 (E_RNA) where: Base-Base interactions energy: -571.150 where: short stacking energy: -251.295 Base-Backbone interact. energy: -2.433 local terms energy: -208.743526 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -65.853 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -732.517011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.517011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.517011 (E_RNA) where: Base-Base interactions energy: -521.902 where: short stacking energy: -220.234 Base-Backbone interact. energy: -2.350 local terms energy: -208.265082 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -706.912411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.912411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.912411 (E_RNA) where: Base-Base interactions energy: -501.151 where: short stacking energy: -215.130 Base-Backbone interact. energy: -0.031 local terms energy: -205.730965 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -702.097720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.097720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.097720 (E_RNA) where: Base-Base interactions energy: -483.348 where: short stacking energy: -205.234 Base-Backbone interact. energy: -0.417 local terms energy: -218.331904 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -22.748 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -537.889006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.889006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.889006 (E_RNA) where: Base-Base interactions energy: -351.241 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.695 local terms energy: -185.953326 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -360.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.535776 (E_RNA) where: Base-Base interactions energy: -215.569 where: short stacking energy: -95.998 Base-Backbone interact. energy: 1.057 local terms energy: -146.024158 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -215.781511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.781511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.781511 (E_RNA) where: Base-Base interactions energy: -100.335 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.870 local terms energy: -114.576100 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -0.263 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -848.033357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.033357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.033357 (E_RNA) where: Base-Base interactions energy: -592.972 where: short stacking energy: -243.089 Base-Backbone interact. energy: -0.786 local terms energy: -254.275103 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -66.926 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -825.645398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.645398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.645398 (E_RNA) where: Base-Base interactions energy: -572.093 where: short stacking energy: -233.349 Base-Backbone interact. energy: -0.835 local terms energy: -252.717642 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -768.294952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.294952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.294952 (E_RNA) where: Base-Base interactions energy: -516.017 where: short stacking energy: -239.571 Base-Backbone interact. energy: -1.333 local terms energy: -250.944294 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -72.395 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -757.552948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.552948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.552948 (E_RNA) where: Base-Base interactions energy: -529.958 where: short stacking energy: -222.460 Base-Backbone interact. energy: -1.841 local terms energy: -225.753562 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -738.711214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.711214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.711214 (E_RNA) where: Base-Base interactions energy: -515.793 where: short stacking energy: -223.229 Base-Backbone interact. energy: -0.806 local terms energy: -222.112332 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -731.254005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.254005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.254005 (E_RNA) where: Base-Base interactions energy: -499.461 where: short stacking energy: -227.486 Base-Backbone interact. energy: -0.632 local terms energy: -231.161083 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -66.110 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: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -684.691481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.691481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.691481 (E_RNA) where: Base-Base interactions energy: -467.919 where: short stacking energy: -196.205 Base-Backbone interact. energy: 2.483 local terms energy: -219.255213 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -546.930453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.930453 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.804 local terms energy: -179.643867 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.304 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -357.998547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.998547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.998547 (E_RNA) where: Base-Base interactions energy: -207.601 where: short stacking energy: -115.925 Base-Backbone interact. energy: 6.260 local terms energy: -156.657684 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -201.794559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.794559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.794559 (E_RNA) where: Base-Base interactions energy: -79.861 where: short stacking energy: -44.226 Base-Backbone interact. energy: -0.142 local terms energy: -121.791722 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: 4.052 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: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -858.241117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.241117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.241117 (E_RNA) where: Base-Base interactions energy: -613.296 where: short stacking energy: -252.557 Base-Backbone interact. energy: -0.686 local terms energy: -244.259472 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -67.146 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -823.215304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.215304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.215304 (E_RNA) where: Base-Base interactions energy: -563.748 where: short stacking energy: -236.164 Base-Backbone interact. energy: -1.332 local terms energy: -258.135380 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -758.735006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.735006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.735006 (E_RNA) where: Base-Base interactions energy: -529.580 where: short stacking energy: -233.585 Base-Backbone interact. energy: 0.017 local terms energy: -229.171933 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -30.793 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: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -763.282110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.282110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.282110 (E_RNA) where: Base-Base interactions energy: -524.405 where: short stacking energy: -226.565 Base-Backbone interact. energy: 3.976 local terms energy: -242.853074 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -745.271990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.271990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.271990 (E_RNA) where: Base-Base interactions energy: -519.903 where: short stacking energy: -229.795 Base-Backbone interact. energy: 0.342 local terms energy: -225.711858 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -744.010766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.010766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.010766 (E_RNA) where: Base-Base interactions energy: -519.629 where: short stacking energy: -218.496 Base-Backbone interact. energy: -0.403 local terms energy: -223.978422 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -669.341643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.341643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.341643 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -185.281 Base-Backbone interact. energy: -1.141 local terms energy: -192.455351 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.979 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -556.137862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137862 (E_RNA) where: Base-Base interactions energy: -367.637 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.551 local terms energy: -187.950273 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -44.384 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -363.813108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.813108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.813108 (E_RNA) where: Base-Base interactions energy: -223.671 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.329 local terms energy: -139.813739 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -17.626 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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -204.496118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.496118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.496118 (E_RNA) where: Base-Base interactions energy: -73.140 where: short stacking energy: -56.960 Base-Backbone interact. energy: 1.555 local terms energy: -132.910757 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: 2.537 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: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -840.216100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.216100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.216100 (E_RNA) where: Base-Base interactions energy: -579.491 where: short stacking energy: -227.979 Base-Backbone interact. energy: -1.970 local terms energy: -258.755143 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -838.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.749510 (E_RNA) where: Base-Base interactions energy: -584.571 where: short stacking energy: -248.601 Base-Backbone interact. energy: -0.512 local terms energy: -253.666785 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -73.104 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: 303 Temperature: 1.000000 Total energy: -778.407411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.407411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.407411 (E_RNA) where: Base-Base interactions energy: -543.712 where: short stacking energy: -243.089 Base-Backbone interact. energy: 1.034 local terms energy: -235.730206 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -753.503867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.503867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.503867 (E_RNA) where: Base-Base interactions energy: -534.605 where: short stacking energy: -227.341 Base-Backbone interact. energy: -1.540 local terms energy: -217.358616 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -59.024 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -757.977138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.977138 (E_RNA) where: Base-Base interactions energy: -514.655 where: short stacking energy: -225.708 Base-Backbone interact. energy: -0.727 local terms energy: -242.594528 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -71.453 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -726.301624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.301624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.301624 (E_RNA) where: Base-Base interactions energy: -505.754 where: short stacking energy: -217.155 Base-Backbone interact. energy: -0.698 local terms energy: -219.850181 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -688.068070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.068070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.068070 (E_RNA) where: Base-Base interactions energy: -483.836 where: short stacking energy: -184.544 Base-Backbone interact. energy: -0.796 local terms energy: -203.435976 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.708 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -564.491966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.491966 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -170.935 Base-Backbone interact. energy: 0.060 local terms energy: -192.390258 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -39.863 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -378.569946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.569946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.569946 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -113.075 Base-Backbone interact. energy: -1.496 local terms energy: -167.651075 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -240.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.792055 (E_RNA) where: Base-Base interactions energy: -111.183 where: short stacking energy: -73.744 Base-Backbone interact. energy: 5.281 local terms energy: -134.889599 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -842.047398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.047398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.047398 (E_RNA) where: Base-Base interactions energy: -600.647 where: short stacking energy: -239.774 Base-Backbone interact. energy: -0.923 local terms energy: -240.477227 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -841.376302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.376302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.376302 (E_RNA) where: Base-Base interactions energy: -586.319 where: short stacking energy: -248.969 Base-Backbone interact. energy: 0.075 local terms energy: -255.131658 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -765.491070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.491070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.491070 (E_RNA) where: Base-Base interactions energy: -524.914 where: short stacking energy: -241.116 Base-Backbone interact. energy: 0.578 local terms energy: -241.155568 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -740.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.174886 (E_RNA) where: Base-Base interactions energy: -516.935 where: short stacking energy: -200.274 Base-Backbone interact. energy: -2.078 local terms energy: -221.161754 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -733.441909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.441909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.441909 (E_RNA) where: Base-Base interactions energy: -512.446 where: short stacking energy: -221.431 Base-Backbone interact. energy: -0.086 local terms energy: -220.909958 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -714.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.945400 (E_RNA) where: Base-Base interactions energy: -498.075 where: short stacking energy: -221.429 Base-Backbone interact. energy: 1.516 local terms energy: -218.386680 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -30.137 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -710.519794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.519794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.519794 (E_RNA) where: Base-Base interactions energy: -501.154 where: short stacking energy: -212.252 Base-Backbone interact. energy: 0.462 local terms energy: -209.827734 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -53.613 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.352416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352416 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.918 local terms energy: -194.352124 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -42.993 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -357.258496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.258496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.258496 (E_RNA) where: Base-Base interactions energy: -206.690 where: short stacking energy: -107.121 Base-Backbone interact. energy: 1.872 local terms energy: -152.440843 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -15.467 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: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -211.186114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.186114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.186114 (E_RNA) where: Base-Base interactions energy: -78.913 where: short stacking energy: -51.062 Base-Backbone interact. energy: -1.469 local terms energy: -130.804011 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -828.982413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.982413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.982413 (E_RNA) where: Base-Base interactions energy: -591.228 where: short stacking energy: -234.427 Base-Backbone interact. energy: -0.061 local terms energy: -237.692937 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -834.011508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.011508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.011508 (E_RNA) where: Base-Base interactions energy: -593.690 where: short stacking energy: -247.055 Base-Backbone interact. energy: 1.865 local terms energy: -242.186419 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -72.194 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: 305 Temperature: 1.000000 Total energy: -770.220708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.220708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.220708 (E_RNA) where: Base-Base interactions energy: -533.311 where: short stacking energy: -216.997 Base-Backbone interact. energy: 1.079 local terms energy: -237.988625 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -747.947067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.947067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.947067 (E_RNA) where: Base-Base interactions energy: -501.344 where: short stacking energy: -206.353 Base-Backbone interact. energy: -0.567 local terms energy: -246.035317 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -61.388 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -749.358731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.358731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.358731 (E_RNA) where: Base-Base interactions energy: -526.682 where: short stacking energy: -228.069 Base-Backbone interact. energy: -1.837 local terms energy: -220.840000 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -724.666897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.666897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.666897 (E_RNA) where: Base-Base interactions energy: -514.358 where: short stacking energy: -221.042 Base-Backbone interact. energy: -0.128 local terms energy: -210.181860 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -708.924045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.924045 (E_RNA) where: Base-Base interactions energy: -487.455 where: short stacking energy: -204.079 Base-Backbone interact. energy: -0.176 local terms energy: -221.293427 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -62.431 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: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -586.644198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644198 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -182.445 Base-Backbone interact. energy: -0.535 local terms energy: -201.659899 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -352.126589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.126589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.126589 (E_RNA) where: Base-Base interactions energy: -210.256 where: short stacking energy: -114.480 Base-Backbone interact. energy: 0.641 local terms energy: -142.511281 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -212.887605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.887605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.887605 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -59.583 Base-Backbone interact. energy: -0.835 local terms energy: -141.927085 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -846.143397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.143397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.143397 (E_RNA) where: Base-Base interactions energy: -596.721 where: short stacking energy: -252.328 Base-Backbone interact. energy: -0.746 local terms energy: -248.676553 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -75.157 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -819.868683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.868683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.868683 (E_RNA) where: Base-Base interactions energy: -581.172 where: short stacking energy: -225.249 Base-Backbone interact. energy: -0.953 local terms energy: -237.743322 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -772.300029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.300029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.300029 (E_RNA) where: Base-Base interactions energy: -534.474 where: short stacking energy: -235.740 Base-Backbone interact. energy: -0.712 local terms energy: -237.113743 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -61.058 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: 306 Temperature: 1.050000 Total energy: -758.319862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.319862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.319862 (E_RNA) where: Base-Base interactions energy: -534.707 where: short stacking energy: -234.688 Base-Backbone interact. energy: 1.118 local terms energy: -224.730115 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -739.478854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.478854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.478854 (E_RNA) where: Base-Base interactions energy: -505.257 where: short stacking energy: -208.062 Base-Backbone interact. energy: -0.799 local terms energy: -233.423298 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -57.800 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -746.129128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.129128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.129128 (E_RNA) where: Base-Base interactions energy: -523.485 where: short stacking energy: -210.051 Base-Backbone interact. energy: -1.354 local terms energy: -221.289728 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -64.655 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -688.713631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.713631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.713631 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -195.529 Base-Backbone interact. energy: -1.649 local terms energy: -219.345314 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -56.387 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -567.337131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337131 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.263 local terms energy: -182.333532 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -388.198040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198040 (E_RNA) where: Base-Base interactions energy: -214.275 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.381 local terms energy: -173.541958 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -31.343 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -201.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.221540 (E_RNA) where: Base-Base interactions energy: -80.529 where: short stacking energy: -71.557 Base-Backbone interact. energy: -0.179 local terms energy: -120.513743 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: 3.425 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -846.463026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.463026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.463026 (E_RNA) where: Base-Base interactions energy: -590.691 where: short stacking energy: -248.578 Base-Backbone interact. energy: -2.639 local terms energy: -253.133026 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -73.867 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -783.062198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.062198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.062198 (E_RNA) where: Base-Base interactions energy: -555.216 where: short stacking energy: -215.592 Base-Backbone interact. energy: 0.076 local terms energy: -227.921806 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -795.682987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.682987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.682987 (E_RNA) where: Base-Base interactions energy: -560.849 where: short stacking energy: -210.349 Base-Backbone interact. energy: -2.260 local terms energy: -232.574647 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -751.783826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.783826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.783826 (E_RNA) where: Base-Base interactions energy: -519.169 where: short stacking energy: -222.326 Base-Backbone interact. energy: -0.543 local terms energy: -232.071891 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -65.284 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -727.183738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.183738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.183738 (E_RNA) where: Base-Base interactions energy: -503.426 where: short stacking energy: -210.335 Base-Backbone interact. energy: 0.663 local terms energy: -224.420106 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -702.174975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.174975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.174975 (E_RNA) where: Base-Base interactions energy: -491.289 where: short stacking energy: -207.131 Base-Backbone interact. energy: 2.225 local terms energy: -213.110229 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -59.920 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: 307 Temperature: 1.200000 Total energy: -716.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.338042 (E_RNA) where: Base-Base interactions energy: -489.733 where: short stacking energy: -206.310 Base-Backbone interact. energy: -1.767 local terms energy: -224.838230 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -64.050 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -573.889085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889085 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -185.571 Base-Backbone interact. energy: -0.358 local terms energy: -193.864318 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.317 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -359.326566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.326566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.326566 (E_RNA) where: Base-Base interactions energy: -207.875 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.857 local terms energy: -150.594613 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -241.534191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.534191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.534191 (E_RNA) where: Base-Base interactions energy: -115.222 where: short stacking energy: -70.127 Base-Backbone interact. energy: -1.231 local terms energy: -125.080584 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: 0.797 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -851.025349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.025349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.025349 (E_RNA) where: Base-Base interactions energy: -589.591 where: short stacking energy: -250.769 Base-Backbone interact. energy: -1.276 local terms energy: -260.158520 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -793.337947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.337947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.337947 (E_RNA) where: Base-Base interactions energy: -539.526 where: short stacking energy: -216.708 Base-Backbone interact. energy: -0.177 local terms energy: -253.634391 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -59.009 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -802.872288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.872288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.872288 (E_RNA) where: Base-Base interactions energy: -567.553 where: short stacking energy: -223.419 Base-Backbone interact. energy: 0.765 local terms energy: -236.084006 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -60.258 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -759.446046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.446046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.446046 (E_RNA) where: Base-Base interactions energy: -526.639 where: short stacking energy: -219.917 Base-Backbone interact. energy: -0.183 local terms energy: -232.623336 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -733.392730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.392730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.392730 (E_RNA) where: Base-Base interactions energy: -516.108 where: short stacking energy: -208.843 Base-Backbone interact. energy: 1.597 local terms energy: -218.881264 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -683.124175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.124175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.124175 (E_RNA) where: Base-Base interactions energy: -480.554 where: short stacking energy: -216.143 Base-Backbone interact. energy: 5.408 local terms energy: -207.978013 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -713.098436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.098436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.098436 (E_RNA) where: Base-Base interactions energy: -490.648 where: short stacking energy: -218.658 Base-Backbone interact. energy: -0.177 local terms energy: -222.273700 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -28.577 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -548.609522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.609522 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.457 local terms energy: -189.247679 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -401.708329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.708329 (E_RNA) where: Base-Base interactions energy: -254.011 where: short stacking energy: -121.767 Base-Backbone interact. energy: 1.866 local terms energy: -149.563660 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -269.652025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.652025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.652025 (E_RNA) where: Base-Base interactions energy: -129.571 where: short stacking energy: -79.734 Base-Backbone interact. energy: -1.331 local terms energy: -138.750256 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -857.135303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.135303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.135303 (E_RNA) where: Base-Base interactions energy: -590.046 where: short stacking energy: -243.866 Base-Backbone interact. energy: -0.464 local terms energy: -266.625421 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -794.554977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.554977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.554977 (E_RNA) where: Base-Base interactions energy: -557.406 where: short stacking energy: -238.269 Base-Backbone interact. energy: -1.207 local terms energy: -235.941859 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -784.323206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.323206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.323206 (E_RNA) where: Base-Base interactions energy: -564.033 where: short stacking energy: -218.991 Base-Backbone interact. energy: 1.923 local terms energy: -222.213187 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -756.916570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.916570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.916570 (E_RNA) where: Base-Base interactions energy: -533.625 where: short stacking energy: -238.766 Base-Backbone interact. energy: -0.086 local terms energy: -223.205594 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -63.956 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -725.082682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.082682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.082682 (E_RNA) where: Base-Base interactions energy: -502.203 where: short stacking energy: -216.431 Base-Backbone interact. energy: -0.245 local terms energy: -222.634976 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -703.276820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.276820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.276820 (E_RNA) where: Base-Base interactions energy: -482.711 where: short stacking energy: -213.749 Base-Backbone interact. energy: -0.345 local terms energy: -220.220666 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -694.851869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.851869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.851869 (E_RNA) where: Base-Base interactions energy: -479.588 where: short stacking energy: -205.890 Base-Backbone interact. energy: 2.237 local terms energy: -217.500006 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -56.461 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -537.661778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.661778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661778 (E_RNA) where: Base-Base interactions energy: -347.097 where: short stacking energy: -159.484 Base-Backbone interact. energy: -1.142 local terms energy: -189.423775 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -42.453 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -346.044889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.044889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044889 (E_RNA) where: Base-Base interactions energy: -197.841 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.800 local terms energy: -147.403560 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -205.234868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.234868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.234868 (E_RNA) where: Base-Base interactions energy: -72.736 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.268 local terms energy: -132.231718 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -838.868880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.868880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.868880 (E_RNA) where: Base-Base interactions energy: -589.269 where: short stacking energy: -243.528 Base-Backbone interact. energy: -1.602 local terms energy: -247.998221 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -781.459483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.459483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.459483 (E_RNA) where: Base-Base interactions energy: -539.496 where: short stacking energy: -225.659 Base-Backbone interact. energy: 0.924 local terms energy: -242.887984 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -61.757 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: 310 Temperature: 1.000000 Total energy: -804.035536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.035536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.035536 (E_RNA) where: Base-Base interactions energy: -575.116 where: short stacking energy: -225.981 Base-Backbone interact. energy: -0.564 local terms energy: -228.356042 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -60.380 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -776.751248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.751248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.751248 (E_RNA) where: Base-Base interactions energy: -540.965 where: short stacking energy: -247.379 Base-Backbone interact. energy: -0.396 local terms energy: -235.389872 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -752.181203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.181203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.181203 (E_RNA) where: Base-Base interactions energy: -518.851 where: short stacking energy: -227.637 Base-Backbone interact. energy: -0.427 local terms energy: -232.903320 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -62.666 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: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -735.365748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.365748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.365748 (E_RNA) where: Base-Base interactions energy: -501.229 where: short stacking energy: -221.159 Base-Backbone interact. energy: 0.552 local terms energy: -234.688336 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -693.803350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.803350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.803350 (E_RNA) where: Base-Base interactions energy: -479.122 where: short stacking energy: -197.631 Base-Backbone interact. energy: -0.903 local terms energy: -213.778547 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -52.353 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -560.892573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892573 (E_RNA) where: Base-Base interactions energy: -366.159 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.217 local terms energy: -194.517065 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -47.017 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -387.493878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.493878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.493878 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -109.285 Base-Backbone interact. energy: -1.105 local terms energy: -166.115498 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -208.325268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.325268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.325268 (E_RNA) where: Base-Base interactions energy: -65.745 where: short stacking energy: -55.397 Base-Backbone interact. energy: -1.837 local terms energy: -140.743570 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -841.279694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.279694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.279694 (E_RNA) where: Base-Base interactions energy: -583.410 where: short stacking energy: -235.138 Base-Backbone interact. energy: -1.709 local terms energy: -256.161522 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -788.443670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.443670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.443670 (E_RNA) where: Base-Base interactions energy: -546.417 where: short stacking energy: -226.232 Base-Backbone interact. energy: -1.958 local terms energy: -240.069090 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -763.752640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.752640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.752640 (E_RNA) where: Base-Base interactions energy: -534.323 where: short stacking energy: -216.200 Base-Backbone interact. energy: 1.833 local terms energy: -231.262383 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -35.697 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -779.330033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.330033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.330033 (E_RNA) where: Base-Base interactions energy: -538.320 where: short stacking energy: -252.009 Base-Backbone interact. energy: -0.127 local terms energy: -240.883506 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -730.823996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.823996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.823996 (E_RNA) where: Base-Base interactions energy: -511.240 where: short stacking energy: -228.882 Base-Backbone interact. energy: -0.649 local terms energy: -218.934713 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -733.362288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.362288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.362288 (E_RNA) where: Base-Base interactions energy: -505.319 where: short stacking energy: -225.265 Base-Backbone interact. energy: -1.012 local terms energy: -227.030939 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -61.141 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -717.201376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.201376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.201376 (E_RNA) where: Base-Base interactions energy: -500.829 where: short stacking energy: -207.977 Base-Backbone interact. energy: -1.310 local terms energy: -215.061924 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -568.076099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.076099 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.171 local terms energy: -194.735768 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -39.777 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: 311 Temperature: 1.300000 Total energy: -375.601639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.601639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.601639 (E_RNA) where: Base-Base interactions energy: -204.865 where: short stacking energy: -111.403 Base-Backbone interact. energy: 2.518 local terms energy: -173.254086 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -206.676013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.676013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.676013 (E_RNA) where: Base-Base interactions energy: -64.397 where: short stacking energy: -64.233 Base-Backbone interact. energy: 2.600 local terms energy: -144.879406 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -818.979273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.979273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.979273 (E_RNA) where: Base-Base interactions energy: -581.344 where: short stacking energy: -212.303 Base-Backbone interact. energy: 0.348 local terms energy: -237.983464 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -821.836552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.836552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.836552 (E_RNA) where: Base-Base interactions energy: -583.614 where: short stacking energy: -230.793 Base-Backbone interact. energy: -2.742 local terms energy: -235.480987 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -773.116232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.116232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.116232 (E_RNA) where: Base-Base interactions energy: -533.380 where: short stacking energy: -225.652 Base-Backbone interact. energy: -0.591 local terms energy: -239.145095 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -61.609 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -766.821803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.821803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.821803 (E_RNA) where: Base-Base interactions energy: -534.521 where: short stacking energy: -237.157 Base-Backbone interact. energy: -0.201 local terms energy: -232.099830 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -726.841822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.841822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.841822 (E_RNA) where: Base-Base interactions energy: -512.305 where: short stacking energy: -216.156 Base-Backbone interact. energy: -0.832 local terms energy: -213.704654 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -715.821367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.821367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.821367 (E_RNA) where: Base-Base interactions energy: -504.047 where: short stacking energy: -208.359 Base-Backbone interact. energy: -0.563 local terms energy: -211.211468 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -710.489299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.489299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.489299 (E_RNA) where: Base-Base interactions energy: -502.292 where: short stacking energy: -200.419 Base-Backbone interact. energy: -1.684 local terms energy: -206.513504 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -54.441 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -560.262485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262485 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.888 local terms energy: -180.400696 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -390.373397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.373397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.373397 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.395 local terms energy: -179.108202 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -231.409845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.409845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.409845 (E_RNA) where: Base-Base interactions energy: -101.464 where: short stacking energy: -59.285 Base-Backbone interact. energy: 2.135 local terms energy: -132.081254 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: 6.105 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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -831.331992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.331992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.331992 (E_RNA) where: Base-Base interactions energy: -593.152 where: short stacking energy: -223.982 Base-Backbone interact. energy: -0.176 local terms energy: -238.003611 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -61.376 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -844.393233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.393233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.393233 (E_RNA) where: Base-Base interactions energy: -569.792 where: short stacking energy: -239.292 Base-Backbone interact. energy: -0.696 local terms energy: -273.905682 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -75.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -781.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.518817 (E_RNA) where: Base-Base interactions energy: -546.289 where: short stacking energy: -240.823 Base-Backbone interact. energy: -0.650 local terms energy: -234.580065 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -771.669963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.669963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.669963 (E_RNA) where: Base-Base interactions energy: -541.087 where: short stacking energy: -237.510 Base-Backbone interact. energy: -0.892 local terms energy: -229.690742 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -66.917 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: 313 Temperature: 1.100000 Total energy: -744.949405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.949405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.949405 (E_RNA) where: Base-Base interactions energy: -505.007 where: short stacking energy: -211.335 Base-Backbone interact. energy: -0.522 local terms energy: -239.419946 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -64.567 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -711.196686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.196686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.196686 (E_RNA) where: Base-Base interactions energy: -500.418 where: short stacking energy: -213.455 Base-Backbone interact. energy: -0.385 local terms energy: -210.394082 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -31.016 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: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -698.133956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.133956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.133956 (E_RNA) where: Base-Base interactions energy: -484.039 where: short stacking energy: -196.542 Base-Backbone interact. energy: 1.282 local terms energy: -215.377093 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -576.667284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.667284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667284 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.328 local terms energy: -192.982670 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -373.466818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.466818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.466818 (E_RNA) where: Base-Base interactions energy: -221.150 where: short stacking energy: -122.691 Base-Backbone interact. energy: 0.436 local terms energy: -152.753027 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -233.156405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.156405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.156405 (E_RNA) where: Base-Base interactions energy: -100.350 where: short stacking energy: -71.308 Base-Backbone interact. energy: 2.463 local terms energy: -135.269372 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -826.595457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.595457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.595457 (E_RNA) where: Base-Base interactions energy: -590.993 where: short stacking energy: -231.407 Base-Backbone interact. energy: -0.839 local terms energy: -234.763526 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -819.254243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.254243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.254243 (E_RNA) where: Base-Base interactions energy: -576.106 where: short stacking energy: -230.444 Base-Backbone interact. energy: -0.108 local terms energy: -243.039541 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -67.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -790.348276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.348276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.348276 (E_RNA) where: Base-Base interactions energy: -541.591 where: short stacking energy: -230.161 Base-Backbone interact. energy: -2.021 local terms energy: -246.735801 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -771.862752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.862752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.862752 (E_RNA) where: Base-Base interactions energy: -536.795 where: short stacking energy: -227.761 Base-Backbone interact. energy: -0.474 local terms energy: -234.593737 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -63.365 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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -751.685736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.685736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.685736 (E_RNA) where: Base-Base interactions energy: -516.393 where: short stacking energy: -226.250 Base-Backbone interact. energy: -0.047 local terms energy: -235.245491 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -62.267 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -742.233650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.233650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.233650 (E_RNA) where: Base-Base interactions energy: -516.496 where: short stacking energy: -227.232 Base-Backbone interact. energy: 0.273 local terms energy: -226.010311 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -61.643 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -689.296441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.296441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.296441 (E_RNA) where: Base-Base interactions energy: -493.450 where: short stacking energy: -198.077 Base-Backbone interact. energy: -1.181 local terms energy: -194.664969 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.934 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -568.272668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.272668 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -177.671 Base-Backbone interact. energy: -1.097 local terms energy: -197.146683 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -357.801870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.801870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.801870 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -97.525 Base-Backbone interact. energy: 0.464 local terms energy: -157.098178 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -16.939 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -213.326388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.326388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.326388 (E_RNA) where: Base-Base interactions energy: -96.095 where: short stacking energy: -74.827 Base-Backbone interact. energy: 3.132 local terms energy: -120.363629 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: 9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -813.847031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.847031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.847031 (E_RNA) where: Base-Base interactions energy: -566.203 where: short stacking energy: -234.348 Base-Backbone interact. energy: -0.369 local terms energy: -247.275054 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -24.265 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -817.743498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.743498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.743498 (E_RNA) where: Base-Base interactions energy: -568.643 where: short stacking energy: -246.280 Base-Backbone interact. energy: -1.833 local terms energy: -247.266619 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -74.284 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: 315 Temperature: 1.000000 Total energy: -775.823091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.823091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.823091 (E_RNA) where: Base-Base interactions energy: -537.878 where: short stacking energy: -227.923 Base-Backbone interact. energy: -1.222 local terms energy: -236.722946 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -755.160575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.160575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.160575 (E_RNA) where: Base-Base interactions energy: -531.437 where: short stacking energy: -232.954 Base-Backbone interact. energy: -0.526 local terms energy: -223.197860 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -740.990644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.990644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.990644 (E_RNA) where: Base-Base interactions energy: -512.865 where: short stacking energy: -216.409 Base-Backbone interact. energy: -0.744 local terms energy: -227.381626 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -34.028 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -740.864576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.864576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.864576 (E_RNA) where: Base-Base interactions energy: -514.520 where: short stacking energy: -217.317 Base-Backbone interact. energy: -0.203 local terms energy: -226.141621 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -28.144 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: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -695.104121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.104121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.104121 (E_RNA) where: Base-Base interactions energy: -489.192 where: short stacking energy: -206.206 Base-Backbone interact. energy: -0.456 local terms energy: -205.456271 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -55.587 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -549.663705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663705 (E_RNA) where: Base-Base interactions energy: -358.968 where: short stacking energy: -170.185 Base-Backbone interact. energy: 1.389 local terms energy: -192.085163 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -382.583648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.583648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.583648 (E_RNA) where: Base-Base interactions energy: -212.017 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.240 local terms energy: -170.327299 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -201.977241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.977241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977241 (E_RNA) where: Base-Base interactions energy: -77.794 where: short stacking energy: -51.184 Base-Backbone interact. energy: -1.484 local terms energy: -122.699756 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 7.750 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -831.329498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.329498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.329498 (E_RNA) where: Base-Base interactions energy: -573.736 where: short stacking energy: -250.556 Base-Backbone interact. energy: -1.083 local terms energy: -256.510203 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -805.794549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.794549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.794549 (E_RNA) where: Base-Base interactions energy: -562.853 where: short stacking energy: -235.122 Base-Backbone interact. energy: -1.407 local terms energy: -241.534736 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -763.677118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.677118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.677118 (E_RNA) where: Base-Base interactions energy: -533.338 where: short stacking energy: -235.559 Base-Backbone interact. energy: 0.249 local terms energy: -230.587861 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -59.091 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -738.396857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.396857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.396857 (E_RNA) where: Base-Base interactions energy: -515.302 where: short stacking energy: -225.083 Base-Backbone interact. energy: -0.489 local terms energy: -222.606232 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -36.118 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: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -730.424278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.424278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.424278 (E_RNA) where: Base-Base interactions energy: -505.026 where: short stacking energy: -211.928 Base-Backbone interact. energy: -1.441 local terms energy: -223.957983 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -716.514733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.514733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.514733 (E_RNA) where: Base-Base interactions energy: -506.919 where: short stacking energy: -228.072 Base-Backbone interact. energy: -0.071 local terms energy: -209.525359 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -731.640642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.640642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.640642 (E_RNA) where: Base-Base interactions energy: -500.912 where: short stacking energy: -198.861 Base-Backbone interact. energy: 0.002 local terms energy: -230.730274 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -57.761 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -553.059647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059647 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.683 local terms energy: -198.369003 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -39.521 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -373.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.639378 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.643 local terms energy: -167.269309 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -22.044 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -227.713441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.713441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.713441 (E_RNA) where: Base-Base interactions energy: -91.441 where: short stacking energy: -91.317 Base-Backbone interact. energy: 0.817 local terms energy: -137.090226 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -830.645923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.645923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.645923 (E_RNA) where: Base-Base interactions energy: -570.819 where: short stacking energy: -245.499 Base-Backbone interact. energy: -0.245 local terms energy: -259.581547 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -74.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -777.581042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.581042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.581042 (E_RNA) where: Base-Base interactions energy: -537.534 where: short stacking energy: -236.314 Base-Backbone interact. energy: -0.620 local terms energy: -239.426741 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -63.825 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -789.777860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.777860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.777860 (E_RNA) where: Base-Base interactions energy: -545.528 where: short stacking energy: -231.282 Base-Backbone interact. energy: -1.632 local terms energy: -242.617566 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -754.366364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.366364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.366364 (E_RNA) where: Base-Base interactions energy: -509.351 where: short stacking energy: -226.947 Base-Backbone interact. energy: -0.207 local terms energy: -244.808247 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -62.675 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -734.244286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.244286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.244286 (E_RNA) where: Base-Base interactions energy: -499.408 where: short stacking energy: -221.698 Base-Backbone interact. energy: -1.096 local terms energy: -233.740105 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -68.148 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -722.405870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.405870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.405870 (E_RNA) where: Base-Base interactions energy: -497.021 where: short stacking energy: -214.962 Base-Backbone interact. energy: -0.778 local terms energy: -224.606950 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -689.243053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.243053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.243053 (E_RNA) where: Base-Base interactions energy: -477.413 where: short stacking energy: -187.497 Base-Backbone interact. energy: -0.951 local terms energy: -210.879559 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -540.803628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.803628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803628 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.463 local terms energy: -184.802239 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -375.008434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.008434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.008434 (E_RNA) where: Base-Base interactions energy: -240.939 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.540 local terms energy: -133.529787 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -230.159585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.159585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159585 (E_RNA) where: Base-Base interactions energy: -86.238 where: short stacking energy: -64.045 Base-Backbone interact. energy: -0.977 local terms energy: -142.944853 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -843.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.369997 (E_RNA) where: Base-Base interactions energy: -586.091 where: short stacking energy: -246.446 Base-Backbone interact. energy: -0.538 local terms energy: -256.740737 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -73.069 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -790.532489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.532489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.532489 (E_RNA) where: Base-Base interactions energy: -540.590 where: short stacking energy: -236.633 Base-Backbone interact. energy: -1.474 local terms energy: -248.468702 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -782.688237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.688237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.688237 (E_RNA) where: Base-Base interactions energy: -543.118 where: short stacking energy: -221.344 Base-Backbone interact. energy: -0.583 local terms energy: -238.986465 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -63.517 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -764.492232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.492232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.492232 (E_RNA) where: Base-Base interactions energy: -532.924 where: short stacking energy: -218.140 Base-Backbone interact. energy: -1.653 local terms energy: -229.915333 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -59.679 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -743.893048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.893048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.893048 (E_RNA) where: Base-Base interactions energy: -514.844 where: short stacking energy: -227.994 Base-Backbone interact. energy: 5.390 local terms energy: -234.439056 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -724.972817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.972817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.972817 (E_RNA) where: Base-Base interactions energy: -506.571 where: short stacking energy: -221.793 Base-Backbone interact. energy: -0.740 local terms energy: -217.662075 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -694.326559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.326559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.326559 (E_RNA) where: Base-Base interactions energy: -486.029 where: short stacking energy: -202.798 Base-Backbone interact. energy: -1.412 local terms energy: -206.885159 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -575.195999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195999 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.585 local terms energy: -197.058308 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -390.144237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.144237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.144237 (E_RNA) where: Base-Base interactions energy: -210.073 where: short stacking energy: -115.450 Base-Backbone interact. energy: 2.321 local terms energy: -182.392984 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -217.891218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.891218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.891218 (E_RNA) where: Base-Base interactions energy: -86.717 where: short stacking energy: -56.765 Base-Backbone interact. energy: 0.232 local terms energy: -131.406481 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -828.871710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.871710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.871710 (E_RNA) where: Base-Base interactions energy: -569.224 where: short stacking energy: -247.944 Base-Backbone interact. energy: 0.460 local terms energy: -260.107908 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -790.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.972895 (E_RNA) where: Base-Base interactions energy: -557.356 where: short stacking energy: -224.061 Base-Backbone interact. energy: 0.214 local terms energy: -233.830222 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -787.545775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.545775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.545775 (E_RNA) where: Base-Base interactions energy: -545.444 where: short stacking energy: -232.581 Base-Backbone interact. energy: -1.685 local terms energy: -240.417040 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -733.567182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.567182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.567182 (E_RNA) where: Base-Base interactions energy: -512.256 where: short stacking energy: -221.743 Base-Backbone interact. energy: -0.371 local terms energy: -220.940825 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -62.850 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -723.184423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.184423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.184423 (E_RNA) where: Base-Base interactions energy: -506.966 where: short stacking energy: -209.483 Base-Backbone interact. energy: 1.669 local terms energy: -217.887155 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -57.336 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -713.416530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.416530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.416530 (E_RNA) where: Base-Base interactions energy: -490.968 where: short stacking energy: -205.901 Base-Backbone interact. energy: -0.361 local terms energy: -222.086942 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -65.384 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -690.682938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.682938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.682938 (E_RNA) where: Base-Base interactions energy: -455.707 where: short stacking energy: -197.199 Base-Backbone interact. energy: -0.708 local terms energy: -234.268300 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -564.409189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409189 (E_RNA) where: Base-Base interactions energy: -377.441 where: short stacking energy: -183.283 Base-Backbone interact. energy: -0.070 local terms energy: -186.898092 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -387.236156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.236156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.236156 (E_RNA) where: Base-Base interactions energy: -223.593 where: short stacking energy: -122.656 Base-Backbone interact. energy: 4.067 local terms energy: -167.710623 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -204.714934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.714934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.714934 (E_RNA) where: Base-Base interactions energy: -81.122 where: short stacking energy: -68.814 Base-Backbone interact. energy: 0.129 local terms energy: -123.722328 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: 3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -835.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.961192 (E_RNA) where: Base-Base interactions energy: -567.345 where: short stacking energy: -247.794 Base-Backbone interact. energy: -0.919 local terms energy: -267.697558 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -807.828605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.828605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.828605 (E_RNA) where: Base-Base interactions energy: -576.028 where: short stacking energy: -230.609 Base-Backbone interact. energy: 1.803 local terms energy: -233.603029 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -770.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.658245 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -230.880 Base-Backbone interact. energy: 3.543 local terms energy: -246.479576 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -65.861 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -766.342870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.342870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.342870 (E_RNA) where: Base-Base interactions energy: -536.859 where: short stacking energy: -235.562 Base-Backbone interact. energy: -0.272 local terms energy: -229.211464 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -726.143901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.143901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.143901 (E_RNA) where: Base-Base interactions energy: -509.886 where: short stacking energy: -216.843 Base-Backbone interact. energy: -2.174 local terms energy: -214.083177 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -56.792 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -728.195575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.195575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.195575 (E_RNA) where: Base-Base interactions energy: -520.367 where: short stacking energy: -212.747 Base-Backbone interact. energy: -0.792 local terms energy: -207.036589 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -27.600 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -667.997335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.997335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.997335 (E_RNA) where: Base-Base interactions energy: -462.098 where: short stacking energy: -191.619 Base-Backbone interact. energy: -0.152 local terms energy: -205.747525 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -551.779794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779794 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.462 local terms energy: -201.069724 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -47.847 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -374.076907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.076907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.076907 (E_RNA) where: Base-Base interactions energy: -199.834 where: short stacking energy: -104.610 Base-Backbone interact. energy: 0.658 local terms energy: -174.900865 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -228.556434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556434 (E_RNA) where: Base-Base interactions energy: -112.224 where: short stacking energy: -63.229 Base-Backbone interact. energy: 0.585 local terms energy: -116.917203 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -3.276 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -827.815312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.815312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.815312 (E_RNA) where: Base-Base interactions energy: -580.368 where: short stacking energy: -248.284 Base-Backbone interact. energy: -0.286 local terms energy: -247.160767 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -815.842705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.842705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.842705 (E_RNA) where: Base-Base interactions energy: -580.183 where: short stacking energy: -226.851 Base-Backbone interact. energy: -1.833 local terms energy: -233.826787 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -769.248247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.248247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.248247 (E_RNA) where: Base-Base interactions energy: -522.164 where: short stacking energy: -228.613 Base-Backbone interact. energy: -0.641 local terms energy: -246.443257 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -739.077842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.077842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.077842 (E_RNA) where: Base-Base interactions energy: -511.490 where: short stacking energy: -217.028 Base-Backbone interact. energy: -0.676 local terms energy: -226.911829 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -737.133206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.133206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.133206 (E_RNA) where: Base-Base interactions energy: -498.866 where: short stacking energy: -216.317 Base-Backbone interact. energy: -0.497 local terms energy: -237.770894 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -36.331 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -704.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.409547 (E_RNA) where: Base-Base interactions energy: -488.945 where: short stacking energy: -203.359 Base-Backbone interact. energy: -1.690 local terms energy: -213.774649 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -694.845298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.845298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.845298 (E_RNA) where: Base-Base interactions energy: -476.264 where: short stacking energy: -192.550 Base-Backbone interact. energy: -0.359 local terms energy: -218.222467 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -569.481963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.481963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481963 (E_RNA) where: Base-Base interactions energy: -372.207 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.498 local terms energy: -196.777067 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -426.418782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.418782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.418782 (E_RNA) where: Base-Base interactions energy: -253.784 where: short stacking energy: -110.541 Base-Backbone interact. energy: 2.307 local terms energy: -174.941340 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -20.466 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -239.402850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.402850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.402850 (E_RNA) where: Base-Base interactions energy: -86.641 where: short stacking energy: -68.285 Base-Backbone interact. energy: -3.136 local terms energy: -149.625904 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -6.965 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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -836.115086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.115086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.115086 (E_RNA) where: Base-Base interactions energy: -594.242 where: short stacking energy: -249.089 Base-Backbone interact. energy: -0.405 local terms energy: -241.467487 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -72.041 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -796.900906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.900906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.900906 (E_RNA) where: Base-Base interactions energy: -556.872 where: short stacking energy: -218.800 Base-Backbone interact. energy: -1.149 local terms energy: -238.880175 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -57.698 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -780.730320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.730320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.730320 (E_RNA) where: Base-Base interactions energy: -534.547 where: short stacking energy: -238.312 Base-Backbone interact. energy: -0.222 local terms energy: -245.961089 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -764.798302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.798302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.798302 (E_RNA) where: Base-Base interactions energy: -534.583 where: short stacking energy: -236.658 Base-Backbone interact. energy: -0.915 local terms energy: -229.299397 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -722.685259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.685259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.685259 (E_RNA) where: Base-Base interactions energy: -503.397 where: short stacking energy: -219.708 Base-Backbone interact. energy: -0.307 local terms energy: -218.981337 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -722.939203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.939203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.939203 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -214.146 Base-Backbone interact. energy: -0.825 local terms energy: -232.546182 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -680.938338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.938338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.938338 (E_RNA) where: Base-Base interactions energy: -485.902 where: short stacking energy: -204.481 Base-Backbone interact. energy: -0.200 local terms energy: -194.836845 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -569.652483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.652483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652483 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -175.865 Base-Backbone interact. energy: -1.423 local terms energy: -183.969334 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.786 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: 322 Temperature: 1.300000 Total energy: -440.525950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.525950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.525950 (E_RNA) where: Base-Base interactions energy: -265.478 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.517 local terms energy: -174.531081 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -197.763297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.763297 (E_RNA) where: Base-Base interactions energy: -75.182 where: short stacking energy: -63.484 Base-Backbone interact. energy: 1.926 local terms energy: -124.507349 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: 1.950 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -829.501115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.501115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.501115 (E_RNA) where: Base-Base interactions energy: -582.266 where: short stacking energy: -241.923 Base-Backbone interact. energy: 0.142 local terms energy: -247.377476 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -71.527 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -792.353493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.353493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.353493 (E_RNA) where: Base-Base interactions energy: -552.513 where: short stacking energy: -250.451 Base-Backbone interact. energy: -0.151 local terms energy: -239.689509 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -72.722 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -793.598484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.598484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.598484 (E_RNA) where: Base-Base interactions energy: -557.837 where: short stacking energy: -216.639 Base-Backbone interact. energy: -1.531 local terms energy: -234.230261 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -58.716 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -750.327218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.327218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.327218 (E_RNA) where: Base-Base interactions energy: -525.220 where: short stacking energy: -217.579 Base-Backbone interact. energy: -0.859 local terms energy: -224.247935 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -32.576 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -702.760603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.760603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.760603 (E_RNA) where: Base-Base interactions energy: -471.205 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.943 local terms energy: -230.612213 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -60.060 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -702.757903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.757903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.757903 (E_RNA) where: Base-Base interactions energy: -488.786 where: short stacking energy: -211.790 Base-Backbone interact. energy: -1.814 local terms energy: -212.158429 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -57.424 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -684.979359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.979359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.979359 (E_RNA) where: Base-Base interactions energy: -481.477 where: short stacking energy: -200.667 Base-Backbone interact. energy: 0.505 local terms energy: -204.007868 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -56.471 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: 323 Temperature: 1.250000 Total energy: -456.184883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.184883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.184883 (E_RNA) where: Base-Base interactions energy: -276.458 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.561 local terms energy: -179.165898 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -27.247 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -554.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150336 (E_RNA) where: Base-Base interactions energy: -370.405 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.847 local terms energy: -182.898055 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -198.807416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.807416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.807416 (E_RNA) where: Base-Base interactions energy: -50.798 where: short stacking energy: -41.477 Base-Backbone interact. energy: -0.985 local terms energy: -147.024483 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: 10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -835.078459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.078459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.078459 (E_RNA) where: Base-Base interactions energy: -581.361 where: short stacking energy: -247.733 Base-Backbone interact. energy: -0.688 local terms energy: -253.029655 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -791.184059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.184059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.184059 (E_RNA) where: Base-Base interactions energy: -544.157 where: short stacking energy: -243.235 Base-Backbone interact. energy: -0.209 local terms energy: -246.817683 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -41.092 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -780.447915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.447915 (E_RNA) where: Base-Base interactions energy: -539.066 where: short stacking energy: -233.382 Base-Backbone interact. energy: -0.262 local terms energy: -241.119162 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -790.836297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.836297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.836297 (E_RNA) where: Base-Base interactions energy: -541.852 where: short stacking energy: -220.181 Base-Backbone interact. energy: -2.533 local terms energy: -246.451666 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -63.969 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -745.850857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.850857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.850857 (E_RNA) where: Base-Base interactions energy: -500.688 where: short stacking energy: -222.527 Base-Backbone interact. energy: -0.002 local terms energy: -245.160526 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -68.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -686.232506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.232506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.232506 (E_RNA) where: Base-Base interactions energy: -466.552 where: short stacking energy: -207.527 Base-Backbone interact. energy: -0.593 local terms energy: -219.087884 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -692.970284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.970284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.970284 (E_RNA) where: Base-Base interactions energy: -476.094 where: short stacking energy: -196.320 Base-Backbone interact. energy: -0.514 local terms energy: -216.362666 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -438.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.286593 (E_RNA) where: Base-Base interactions energy: -267.092 where: short stacking energy: -123.931 Base-Backbone interact. energy: 1.105 local terms energy: -172.299109 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -536.845266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.845266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845266 (E_RNA) where: Base-Base interactions energy: -368.475 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.379 local terms energy: -167.991001 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -219.573007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.573007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.573007 (E_RNA) where: Base-Base interactions energy: -90.038 where: short stacking energy: -74.185 Base-Backbone interact. energy: 1.687 local terms energy: -131.222747 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -838.001432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.001432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.001432 (E_RNA) where: Base-Base interactions energy: -596.353 where: short stacking energy: -251.751 Base-Backbone interact. energy: -0.074 local terms energy: -241.575388 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -784.410345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.410345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.410345 (E_RNA) where: Base-Base interactions energy: -538.440 where: short stacking energy: -242.861 Base-Backbone interact. energy: -0.339 local terms energy: -245.632144 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -786.404780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.404780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.404780 (E_RNA) where: Base-Base interactions energy: -538.581 where: short stacking energy: -232.401 Base-Backbone interact. energy: 0.190 local terms energy: -248.013443 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -73.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -758.034351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.034351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.034351 (E_RNA) where: Base-Base interactions energy: -537.740 where: short stacking energy: -216.254 Base-Backbone interact. energy: -1.643 local terms energy: -218.651625 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -739.771707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.771707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.771707 (E_RNA) where: Base-Base interactions energy: -493.420 where: short stacking energy: -215.475 Base-Backbone interact. energy: -0.826 local terms energy: -245.525234 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -64.708 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -686.066643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.066643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.066643 (E_RNA) where: Base-Base interactions energy: -479.407 where: short stacking energy: -205.116 Base-Backbone interact. energy: 0.063 local terms energy: -206.722113 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -699.072356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.072356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.072356 (E_RNA) where: Base-Base interactions energy: -485.274 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.127 local terms energy: -213.671484 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -535.658916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.658916 (E_RNA) where: Base-Base interactions energy: -366.424 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.637 local terms energy: -168.598035 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -37.918 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: 325 Temperature: 1.300000 Total energy: -412.562121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.562121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.562121 (E_RNA) where: Base-Base interactions energy: -241.186 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.419 local terms energy: -170.957055 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -27.306 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -208.458266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.458266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.458266 (E_RNA) where: Base-Base interactions energy: -86.730 where: short stacking energy: -62.053 Base-Backbone interact. energy: 2.720 local terms energy: -124.448369 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: 3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -822.228677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.228677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.228677 (E_RNA) where: Base-Base interactions energy: -587.626 where: short stacking energy: -254.145 Base-Backbone interact. energy: -0.463 local terms energy: -234.140206 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -794.364549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.364549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.364549 (E_RNA) where: Base-Base interactions energy: -550.294 where: short stacking energy: -241.769 Base-Backbone interact. energy: 0.969 local terms energy: -245.038921 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -34.960 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: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -769.232347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.232347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.232347 (E_RNA) where: Base-Base interactions energy: -525.784 where: short stacking energy: -228.568 Base-Backbone interact. energy: -0.530 local terms energy: -242.918406 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -784.151854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.151854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.151854 (E_RNA) where: Base-Base interactions energy: -545.888 where: short stacking energy: -227.377 Base-Backbone interact. energy: -1.713 local terms energy: -236.550925 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -703.923943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.923943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.923943 (E_RNA) where: Base-Base interactions energy: -498.136 where: short stacking energy: -211.321 Base-Backbone interact. energy: -0.486 local terms energy: -205.301934 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -696.818401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.818401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.818401 (E_RNA) where: Base-Base interactions energy: -486.510 where: short stacking energy: -197.043 Base-Backbone interact. energy: 2.278 local terms energy: -212.586140 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -650.849998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.849998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.849998 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -188.689 Base-Backbone interact. energy: -0.525 local terms energy: -206.025908 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -550.468618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468618 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.735 local terms energy: -179.696247 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -421.122298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.122298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.122298 (E_RNA) where: Base-Base interactions energy: -267.102 where: short stacking energy: -130.082 Base-Backbone interact. energy: 0.209 local terms energy: -154.228914 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -216.303466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.303466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.303466 (E_RNA) where: Base-Base interactions energy: -99.420 where: short stacking energy: -68.024 Base-Backbone interact. energy: 0.561 local terms energy: -117.445109 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: 9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -835.893895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.893895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.893895 (E_RNA) where: Base-Base interactions energy: -587.351 where: short stacking energy: -229.570 Base-Backbone interact. energy: -1.212 local terms energy: -247.331307 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -795.792428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.792428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.792428 (E_RNA) where: Base-Base interactions energy: -544.303 where: short stacking energy: -239.909 Base-Backbone interact. energy: -0.509 local terms energy: -250.980235 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -72.449 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -777.133824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.133824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.133824 (E_RNA) where: Base-Base interactions energy: -547.020 where: short stacking energy: -244.826 Base-Backbone interact. energy: -0.728 local terms energy: -229.385936 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -776.793416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.793416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.793416 (E_RNA) where: Base-Base interactions energy: -540.561 where: short stacking energy: -228.255 Base-Backbone interact. energy: -3.602 local terms energy: -232.630780 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -63.759 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -707.407227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.407227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.407227 (E_RNA) where: Base-Base interactions energy: -489.284 where: short stacking energy: -198.259 Base-Backbone interact. energy: -0.851 local terms energy: -217.271706 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -728.364666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.364666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.364666 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -221.527 Base-Backbone interact. energy: -0.169 local terms energy: -218.017872 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -614.308003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.308003 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -180.064 Base-Backbone interact. energy: -0.776 local terms energy: -192.352353 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -556.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249633 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.905 local terms energy: -185.535642 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -374.855848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.855848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855848 (E_RNA) where: Base-Base interactions energy: -225.337 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.205 local terms energy: -149.313854 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -203.289801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.289801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.289801 (E_RNA) where: Base-Base interactions energy: -62.782 where: short stacking energy: -54.264 Base-Backbone interact. energy: -0.993 local terms energy: -139.514907 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -848.064181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.064181 (E_RNA) where: Base-Base interactions energy: -597.115 where: short stacking energy: -251.790 Base-Backbone interact. energy: -2.022 local terms energy: -248.927073 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -793.965869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.965869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.965869 (E_RNA) where: Base-Base interactions energy: -539.774 where: short stacking energy: -246.341 Base-Backbone interact. energy: -1.071 local terms energy: -253.120700 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -66.528 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: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -792.701478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.701478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.701478 (E_RNA) where: Base-Base interactions energy: -561.436 where: short stacking energy: -231.326 Base-Backbone interact. energy: -1.354 local terms energy: -229.910715 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -768.247711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.247711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.247711 (E_RNA) where: Base-Base interactions energy: -529.370 where: short stacking energy: -234.356 Base-Backbone interact. energy: -0.357 local terms energy: -238.519960 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -744.094845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.094845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.094845 (E_RNA) where: Base-Base interactions energy: -506.853 where: short stacking energy: -215.561 Base-Backbone interact. energy: 0.474 local terms energy: -237.716326 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -675.778047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.778047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.778047 (E_RNA) where: Base-Base interactions energy: -447.052 where: short stacking energy: -197.210 Base-Backbone interact. energy: -0.906 local terms energy: -227.819956 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -57.181 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -617.154212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.154212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.154212 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -177.701 Base-Backbone interact. energy: -1.029 local terms energy: -192.023273 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -45.147 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -584.088969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088969 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -178.664 Base-Backbone interact. energy: -0.823 local terms energy: -183.686266 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -41.424 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -359.305957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.305957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.305957 (E_RNA) where: Base-Base interactions energy: -203.763 where: short stacking energy: -104.257 Base-Backbone interact. energy: 0.368 local terms energy: -155.910664 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -189.821671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.821671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.821671 (E_RNA) where: Base-Base interactions energy: -64.742 where: short stacking energy: -50.207 Base-Backbone interact. energy: 1.765 local terms energy: -126.844666 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: 2.573 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: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -843.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.986405 (E_RNA) where: Base-Base interactions energy: -594.424 where: short stacking energy: -253.697 Base-Backbone interact. energy: -0.553 local terms energy: -249.009719 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -796.800515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.800515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.800515 (E_RNA) where: Base-Base interactions energy: -551.650 where: short stacking energy: -222.647 Base-Backbone interact. energy: -1.071 local terms energy: -244.080410 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -779.287909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.287909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.287909 (E_RNA) where: Base-Base interactions energy: -525.798 where: short stacking energy: -239.584 Base-Backbone interact. energy: -0.738 local terms energy: -252.751792 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -760.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.529637 (E_RNA) where: Base-Base interactions energy: -517.566 where: short stacking energy: -241.854 Base-Backbone interact. energy: -0.590 local terms energy: -242.373411 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -66.211 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -738.294307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.294307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.294307 (E_RNA) where: Base-Base interactions energy: -501.767 where: short stacking energy: -219.841 Base-Backbone interact. energy: 0.457 local terms energy: -236.984087 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -55.894 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -677.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.878433 (E_RNA) where: Base-Base interactions energy: -456.955 where: short stacking energy: -197.839 Base-Backbone interact. energy: -0.566 local terms energy: -220.358133 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -660.912258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.912258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.912258 (E_RNA) where: Base-Base interactions energy: -454.864 where: short stacking energy: -171.992 Base-Backbone interact. energy: -1.843 local terms energy: -204.204694 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -47.854 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -548.689885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.689885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689885 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -163.760 Base-Backbone interact. energy: 0.244 local terms energy: -180.781394 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -34.218 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: 329 Temperature: 1.300000 Total energy: -377.245128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.245128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.245128 (E_RNA) where: Base-Base interactions energy: -216.472 where: short stacking energy: -102.832 Base-Backbone interact. energy: -1.031 local terms energy: -159.742060 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -11.362 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -202.146410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.146410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.146410 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.100 local terms energy: -136.003376 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: 2.915 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -838.329869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.329869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.329869 (E_RNA) where: Base-Base interactions energy: -595.438 where: short stacking energy: -246.268 Base-Backbone interact. energy: 0.335 local terms energy: -243.226860 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -72.265 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: 330 Temperature: 0.950000 Total energy: -795.747769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.747769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.747769 (E_RNA) where: Base-Base interactions energy: -558.890 where: short stacking energy: -222.593 Base-Backbone interact. energy: 0.055 local terms energy: -236.912869 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -769.405509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.405509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.405509 (E_RNA) where: Base-Base interactions energy: -524.332 where: short stacking energy: -233.473 Base-Backbone interact. energy: -1.772 local terms energy: -243.301496 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -67.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -730.056963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.056963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.056963 (E_RNA) where: Base-Base interactions energy: -505.837 where: short stacking energy: -214.076 Base-Backbone interact. energy: -1.623 local terms energy: -222.597037 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -57.027 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -702.250909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.250909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.250909 (E_RNA) where: Base-Base interactions energy: -474.700 where: short stacking energy: -209.496 Base-Backbone interact. energy: 0.798 local terms energy: -228.348887 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -721.249217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.249217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.249217 (E_RNA) where: Base-Base interactions energy: -501.805 where: short stacking energy: -209.774 Base-Backbone interact. energy: -0.520 local terms energy: -218.923687 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -674.743833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.743833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.743833 (E_RNA) where: Base-Base interactions energy: -471.451 where: short stacking energy: -196.763 Base-Backbone interact. energy: -1.643 local terms energy: -201.649831 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -43.186 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -556.699288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699288 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.074 local terms energy: -191.883034 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -343.158047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.158047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.158047 (E_RNA) where: Base-Base interactions energy: -181.331 where: short stacking energy: -102.460 Base-Backbone interact. energy: 0.111 local terms energy: -161.937982 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -225.885380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.885380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.885380 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -73.319 Base-Backbone interact. energy: -0.053 local terms energy: -124.819283 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -833.703558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.703558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.703558 (E_RNA) where: Base-Base interactions energy: -578.198 where: short stacking energy: -238.103 Base-Backbone interact. energy: -1.492 local terms energy: -254.013733 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -71.709 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -800.434844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.434844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.434844 (E_RNA) where: Base-Base interactions energy: -545.553 where: short stacking energy: -242.685 Base-Backbone interact. energy: -0.121 local terms energy: -254.761178 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -74.237 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -778.220469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.220469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.220469 (E_RNA) where: Base-Base interactions energy: -554.590 where: short stacking energy: -201.786 Base-Backbone interact. energy: 0.747 local terms energy: -224.377387 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -766.422817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.422817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.422817 (E_RNA) where: Base-Base interactions energy: -514.677 where: short stacking energy: -239.084 Base-Backbone interact. energy: 0.650 local terms energy: -252.395367 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -723.835513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.835513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.835513 (E_RNA) where: Base-Base interactions energy: -506.103 where: short stacking energy: -221.816 Base-Backbone interact. energy: -2.069 local terms energy: -215.663301 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -716.849946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.849946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.849946 (E_RNA) where: Base-Base interactions energy: -495.491 where: short stacking energy: -195.249 Base-Backbone interact. energy: -0.921 local terms energy: -220.437868 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -692.417814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.417814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.417814 (E_RNA) where: Base-Base interactions energy: -497.168 where: short stacking energy: -208.737 Base-Backbone interact. energy: -0.234 local terms energy: -195.015724 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -562.265264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265264 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -165.185 Base-Backbone interact. energy: 0.537 local terms energy: -186.834988 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -354.393581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393581 (E_RNA) where: Base-Base interactions energy: -189.624 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.013 local terms energy: -164.756162 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -218.744524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.744524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.744524 (E_RNA) where: Base-Base interactions energy: -73.295 where: short stacking energy: -65.046 Base-Backbone interact. energy: 1.117 local terms energy: -146.566949 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -841.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.630745 (E_RNA) where: Base-Base interactions energy: -594.321 where: short stacking energy: -250.044 Base-Backbone interact. energy: -0.554 local terms energy: -246.755718 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -71.594 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -807.099699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.099699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.099699 (E_RNA) where: Base-Base interactions energy: -548.205 where: short stacking energy: -248.747 Base-Backbone interact. energy: 2.569 local terms energy: -261.462838 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -802.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.290943 (E_RNA) where: Base-Base interactions energy: -573.017 where: short stacking energy: -230.499 Base-Backbone interact. energy: -1.151 local terms energy: -228.122989 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -784.021076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.021076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.021076 (E_RNA) where: Base-Base interactions energy: -538.465 where: short stacking energy: -240.734 Base-Backbone interact. energy: -0.425 local terms energy: -245.130800 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -745.303871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.303871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.303871 (E_RNA) where: Base-Base interactions energy: -528.880 where: short stacking energy: -209.664 Base-Backbone interact. energy: -1.402 local terms energy: -215.021283 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -685.363878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.363878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.363878 (E_RNA) where: Base-Base interactions energy: -473.181 where: short stacking energy: -198.196 Base-Backbone interact. energy: 0.297 local terms energy: -212.480326 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -706.636546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.636546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.636546 (E_RNA) where: Base-Base interactions energy: -499.951 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.969 local terms energy: -205.716750 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -526.880521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.880521 (E_RNA) where: Base-Base interactions energy: -344.075 where: short stacking energy: -144.000 Base-Backbone interact. energy: -1.147 local terms energy: -181.657792 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -214.994441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.994441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.994441 (E_RNA) where: Base-Base interactions energy: -80.539 where: short stacking energy: -75.514 Base-Backbone interact. energy: -1.267 local terms energy: -133.187670 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -367.634762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.634762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.634762 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -109.442 Base-Backbone interact. energy: 0.043 local terms energy: -154.502823 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -822.127918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.127918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.127918 (E_RNA) where: Base-Base interactions energy: -559.625 where: short stacking energy: -238.460 Base-Backbone interact. energy: -0.504 local terms energy: -261.999421 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -812.305301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.305301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.305301 (E_RNA) where: Base-Base interactions energy: -568.547 where: short stacking energy: -224.194 Base-Backbone interact. energy: -1.089 local terms energy: -242.669086 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -66.837 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -783.599929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.599929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.599929 (E_RNA) where: Base-Base interactions energy: -531.443 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.316 local terms energy: -251.840830 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -38.723 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -759.493667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.493667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.493667 (E_RNA) where: Base-Base interactions energy: -525.578 where: short stacking energy: -239.895 Base-Backbone interact. energy: -0.231 local terms energy: -233.684897 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -64.896 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -752.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.060576 (E_RNA) where: Base-Base interactions energy: -527.592 where: short stacking energy: -212.902 Base-Backbone interact. energy: -1.140 local terms energy: -223.328514 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -34.258 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: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -699.612867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.612867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.612867 (E_RNA) where: Base-Base interactions energy: -489.396 where: short stacking energy: -206.510 Base-Backbone interact. energy: 1.962 local terms energy: -212.178200 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -692.355728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.355728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.355728 (E_RNA) where: Base-Base interactions energy: -470.505 where: short stacking energy: -190.192 Base-Backbone interact. energy: 0.677 local terms energy: -222.527472 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -489.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.310936 (E_RNA) where: Base-Base interactions energy: -319.786 where: short stacking energy: -142.272 Base-Backbone interact. energy: 3.131 local terms energy: -172.655632 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -28.365 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -219.063312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.063312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.063312 (E_RNA) where: Base-Base interactions energy: -87.847 where: short stacking energy: -81.170 Base-Backbone interact. energy: 0.669 local terms energy: -131.885068 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: 4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -307.382860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.382860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.382860 (E_RNA) where: Base-Base interactions energy: -147.965 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.335 local terms energy: -159.082390 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -836.260866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.260866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.260866 (E_RNA) where: Base-Base interactions energy: -585.782 where: short stacking energy: -242.170 Base-Backbone interact. energy: -0.619 local terms energy: -249.859348 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -807.044182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.044182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.044182 (E_RNA) where: Base-Base interactions energy: -569.656 where: short stacking energy: -215.865 Base-Backbone interact. energy: -0.067 local terms energy: -237.321863 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -54.821 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: 334 Temperature: 1.000000 Total energy: -785.486590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.486590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.486590 (E_RNA) where: Base-Base interactions energy: -542.082 where: short stacking energy: -250.816 Base-Backbone interact. energy: -0.844 local terms energy: -242.561364 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -770.674259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.674259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.674259 (E_RNA) where: Base-Base interactions energy: -540.247 where: short stacking energy: -244.126 Base-Backbone interact. energy: -0.617 local terms energy: -229.810090 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -29.764 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -763.760274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.760274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.760274 (E_RNA) where: Base-Base interactions energy: -546.758 where: short stacking energy: -222.940 Base-Backbone interact. energy: 0.692 local terms energy: -217.694603 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -65.295 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -680.260455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.260455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.260455 (E_RNA) where: Base-Base interactions energy: -474.337 where: short stacking energy: -204.870 Base-Backbone interact. energy: -3.026 local terms energy: -202.897150 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -48.911 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: 334 Temperature: 1.200000 Total energy: -682.901679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.901679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.901679 (E_RNA) where: Base-Base interactions energy: -481.371 where: short stacking energy: -196.452 Base-Backbone interact. energy: 1.233 local terms energy: -202.763511 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -533.017786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017786 (E_RNA) where: Base-Base interactions energy: -355.458 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.885 local terms energy: -176.674036 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -28.348 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: 334 Temperature: 1.300000 Total energy: -244.684998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684998 (E_RNA) where: Base-Base interactions energy: -119.612 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.987 local terms energy: -124.085872 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -2.211 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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -195.705184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.705184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.705184 (E_RNA) where: Base-Base interactions energy: -62.283 where: short stacking energy: -59.904 Base-Backbone interact. energy: 3.925 local terms energy: -137.347357 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -0.898 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -835.522858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.522858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.522858 (E_RNA) where: Base-Base interactions energy: -582.555 where: short stacking energy: -252.931 Base-Backbone interact. energy: -0.434 local terms energy: -252.534345 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -815.269514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.269514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.269514 (E_RNA) where: Base-Base interactions energy: -603.106 where: short stacking energy: -234.484 Base-Backbone interact. energy: 1.475 local terms energy: -213.638745 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -62.549 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -782.246189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.246189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.246189 (E_RNA) where: Base-Base interactions energy: -539.227 where: short stacking energy: -240.281 Base-Backbone interact. energy: -0.629 local terms energy: -242.390619 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -69.826 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -771.125003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.125003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.125003 (E_RNA) where: Base-Base interactions energy: -565.839 where: short stacking energy: -225.043 Base-Backbone interact. energy: -0.854 local terms energy: -204.431833 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -732.357515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.357515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.357515 (E_RNA) where: Base-Base interactions energy: -501.074 where: short stacking energy: -198.546 Base-Backbone interact. energy: -1.021 local terms energy: -230.262028 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -684.092483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.092483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.092483 (E_RNA) where: Base-Base interactions energy: -482.518 where: short stacking energy: -202.335 Base-Backbone interact. energy: 3.514 local terms energy: -205.088463 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -687.623530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.623530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.623530 (E_RNA) where: Base-Base interactions energy: -483.498 where: short stacking energy: -211.342 Base-Backbone interact. energy: -0.493 local terms energy: -203.633026 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -558.997049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997049 (E_RNA) where: Base-Base interactions energy: -369.009 where: short stacking energy: -163.875 Base-Backbone interact. energy: 0.652 local terms energy: -190.639554 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -29.921 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -250.815701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.815701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.815701 (E_RNA) where: Base-Base interactions energy: -114.698 where: short stacking energy: -66.143 Base-Backbone interact. energy: 0.045 local terms energy: -136.162547 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: 7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -210.672076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.672076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.672076 (E_RNA) where: Base-Base interactions energy: -91.830 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.110 local terms energy: -118.731659 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: 3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -843.196902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.196902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.196902 (E_RNA) where: Base-Base interactions energy: -590.381 where: short stacking energy: -226.880 Base-Backbone interact. energy: -0.523 local terms energy: -252.292639 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -63.695 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -828.288278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.288278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.288278 (E_RNA) where: Base-Base interactions energy: -572.540 where: short stacking energy: -246.573 Base-Backbone interact. energy: -0.972 local terms energy: -254.776161 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -72.496 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -772.875804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.875804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.875804 (E_RNA) where: Base-Base interactions energy: -539.856 where: short stacking energy: -208.883 Base-Backbone interact. energy: 2.207 local terms energy: -235.226336 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -64.450 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -776.789597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.789597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.789597 (E_RNA) where: Base-Base interactions energy: -522.772 where: short stacking energy: -237.238 Base-Backbone interact. energy: 0.305 local terms energy: -254.322837 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -72.775 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -758.372351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.372351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.372351 (E_RNA) where: Base-Base interactions energy: -512.029 where: short stacking energy: -228.855 Base-Backbone interact. energy: -0.230 local terms energy: -246.112669 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -66.975 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -676.845702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.845702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.845702 (E_RNA) where: Base-Base interactions energy: -457.158 where: short stacking energy: -199.268 Base-Backbone interact. energy: -0.602 local terms energy: -219.086168 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -604.304515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.304515 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -190.450 Base-Backbone interact. energy: -0.302 local terms energy: -206.725215 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.271 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: 336 Temperature: 1.250000 Total energy: -659.378898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.378898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.378898 (E_RNA) where: Base-Base interactions energy: -462.541 where: short stacking energy: -187.350 Base-Backbone interact. energy: 0.760 local terms energy: -197.597324 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -33.278 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -238.990000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.990000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.990000 (E_RNA) where: Base-Base interactions energy: -111.207 where: short stacking energy: -73.962 Base-Backbone interact. energy: -0.355 local terms energy: -127.427967 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -195.847756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.847756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.847756 (E_RNA) where: Base-Base interactions energy: -85.189 where: short stacking energy: -52.468 Base-Backbone interact. energy: -1.437 local terms energy: -109.221988 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: 20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -851.892742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.892742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.892742 (E_RNA) where: Base-Base interactions energy: -596.471 where: short stacking energy: -237.822 Base-Backbone interact. energy: -2.256 local terms energy: -253.165475 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -830.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.500925 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -233.195 Base-Backbone interact. energy: -1.899 local terms energy: -246.805594 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -794.063797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.063797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.063797 (E_RNA) where: Base-Base interactions energy: -560.732 where: short stacking energy: -238.032 Base-Backbone interact. energy: -0.551 local terms energy: -232.781015 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -770.823006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.823006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.823006 (E_RNA) where: Base-Base interactions energy: -521.601 where: short stacking energy: -227.398 Base-Backbone interact. energy: -1.071 local terms energy: -248.151494 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -751.852904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.852904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.852904 (E_RNA) where: Base-Base interactions energy: -526.162 where: short stacking energy: -221.975 Base-Backbone interact. energy: -0.684 local terms energy: -225.007449 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -58.262 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -713.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.539786 (E_RNA) where: Base-Base interactions energy: -489.085 where: short stacking energy: -202.300 Base-Backbone interact. energy: -1.169 local terms energy: -223.286411 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -573.888248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888248 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.528 local terms energy: -206.188410 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -45.322 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -641.646991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.646991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.646991 (E_RNA) where: Base-Base interactions energy: -448.932 where: short stacking energy: -187.048 Base-Backbone interact. energy: -0.186 local terms energy: -192.529020 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.904 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: 337 Temperature: 1.300000 Total energy: -231.679368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.679368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.679368 (E_RNA) where: Base-Base interactions energy: -99.467 where: short stacking energy: -73.997 Base-Backbone interact. energy: 4.086 local terms energy: -136.298361 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -3.780 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -208.518974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.518974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.518974 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -69.990 Base-Backbone interact. energy: -1.020 local terms energy: -122.313247 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: 2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -833.535846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.535846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.535846 (E_RNA) where: Base-Base interactions energy: -582.212 where: short stacking energy: -221.040 Base-Backbone interact. energy: -2.736 local terms energy: -248.588130 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -35.484 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -831.220081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.220081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.220081 (E_RNA) where: Base-Base interactions energy: -583.131 where: short stacking energy: -232.797 Base-Backbone interact. energy: -0.590 local terms energy: -247.498775 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -788.649000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.649000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.649000 (E_RNA) where: Base-Base interactions energy: -543.566 where: short stacking energy: -235.004 Base-Backbone interact. energy: -0.265 local terms energy: -244.818636 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -67.102 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -758.616533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.616533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.616533 (E_RNA) where: Base-Base interactions energy: -542.298 where: short stacking energy: -220.411 Base-Backbone interact. energy: -0.870 local terms energy: -215.448608 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -56.471 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: 338 Temperature: 1.100000 Total energy: -730.711520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.711520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.711520 (E_RNA) where: Base-Base interactions energy: -487.186 where: short stacking energy: -214.990 Base-Backbone interact. energy: -0.313 local terms energy: -243.212437 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -68.281 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -726.592450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.592450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.592450 (E_RNA) where: Base-Base interactions energy: -513.062 where: short stacking energy: -209.083 Base-Backbone interact. energy: -1.446 local terms energy: -212.084626 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -26.607 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -700.946774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.946774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.946774 (E_RNA) where: Base-Base interactions energy: -495.103 where: short stacking energy: -217.547 Base-Backbone interact. energy: 1.138 local terms energy: -206.981584 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -62.186 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -564.750768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750768 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -179.614 Base-Backbone interact. energy: 0.663 local terms energy: -187.673465 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -234.888033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.888033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.888033 (E_RNA) where: Base-Base interactions energy: -86.740 where: short stacking energy: -79.998 Base-Backbone interact. energy: -1.264 local terms energy: -146.884267 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: 3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -226.350243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.350243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.350243 (E_RNA) where: Base-Base interactions energy: -91.883 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.357 local terms energy: -134.109465 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -843.289082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.289082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.289082 (E_RNA) where: Base-Base interactions energy: -584.847 where: short stacking energy: -222.685 Base-Backbone interact. energy: 0.502 local terms energy: -258.944056 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -835.444073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.444073 (E_RNA) where: Base-Base interactions energy: -579.792 where: short stacking energy: -243.580 Base-Backbone interact. energy: -2.039 local terms energy: -253.613604 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -792.302572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.302572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.302572 (E_RNA) where: Base-Base interactions energy: -542.390 where: short stacking energy: -240.264 Base-Backbone interact. energy: -0.357 local terms energy: -249.555540 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -774.166708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.166708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.166708 (E_RNA) where: Base-Base interactions energy: -534.670 where: short stacking energy: -234.566 Base-Backbone interact. energy: 0.348 local terms energy: -239.845156 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -762.588770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.588770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.588770 (E_RNA) where: Base-Base interactions energy: -535.724 where: short stacking energy: -220.098 Base-Backbone interact. energy: -1.617 local terms energy: -225.247976 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -733.543924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.543924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.543924 (E_RNA) where: Base-Base interactions energy: -499.970 where: short stacking energy: -218.792 Base-Backbone interact. energy: 2.110 local terms energy: -235.684335 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -64.915 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -698.615755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.615755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.615755 (E_RNA) where: Base-Base interactions energy: -494.445 where: short stacking energy: -215.633 Base-Backbone interact. energy: 0.678 local terms energy: -204.849091 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -50.541 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -560.781498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781498 (E_RNA) where: Base-Base interactions energy: -366.001 where: short stacking energy: -145.259 Base-Backbone interact. energy: -1.131 local terms energy: -193.649409 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -253.056568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.056568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056568 (E_RNA) where: Base-Base interactions energy: -117.477 where: short stacking energy: -75.668 Base-Backbone interact. energy: 0.306 local terms energy: -135.886501 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -189.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.825882 (E_RNA) where: Base-Base interactions energy: -76.144 where: short stacking energy: -50.265 Base-Backbone interact. energy: -1.416 local terms energy: -112.265886 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: 17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -846.050692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.050692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.050692 (E_RNA) where: Base-Base interactions energy: -590.378 where: short stacking energy: -240.814 Base-Backbone interact. energy: -0.117 local terms energy: -255.555007 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -77.178 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -814.395248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.395248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.395248 (E_RNA) where: Base-Base interactions energy: -588.213 where: short stacking energy: -226.045 Base-Backbone interact. energy: -1.301 local terms energy: -224.880954 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -65.984 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -787.529587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.529587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.529587 (E_RNA) where: Base-Base interactions energy: -535.271 where: short stacking energy: -236.492 Base-Backbone interact. energy: -0.625 local terms energy: -251.633947 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -74.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -757.459200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.459200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.459200 (E_RNA) where: Base-Base interactions energy: -515.383 where: short stacking energy: -230.519 Base-Backbone interact. energy: -0.479 local terms energy: -241.597327 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -35.916 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -741.021301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.021301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.021301 (E_RNA) where: Base-Base interactions energy: -526.842 where: short stacking energy: -199.251 Base-Backbone interact. energy: -0.661 local terms energy: -213.517951 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -52.648 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -740.147080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.147080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.147080 (E_RNA) where: Base-Base interactions energy: -520.124 where: short stacking energy: -224.118 Base-Backbone interact. energy: -0.194 local terms energy: -219.829026 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -68.736 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -682.722090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.722090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.722090 (E_RNA) where: Base-Base interactions energy: -465.429 where: short stacking energy: -201.404 Base-Backbone interact. energy: -0.719 local terms energy: -216.573788 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -51.063 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: 340 Temperature: 1.250000 Total energy: -545.586976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.586976 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.146 local terms energy: -190.195676 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -263.814293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.814293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.814293 (E_RNA) where: Base-Base interactions energy: -118.028 where: short stacking energy: -73.374 Base-Backbone interact. energy: 0.399 local terms energy: -146.184458 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -210.370665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.370665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.370665 (E_RNA) where: Base-Base interactions energy: -92.223 where: short stacking energy: -79.202 Base-Backbone interact. energy: 0.282 local terms energy: -118.429265 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -854.280575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.280575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.280575 (E_RNA) where: Base-Base interactions energy: -592.092 where: short stacking energy: -249.492 Base-Backbone interact. energy: -2.127 local terms energy: -260.061925 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -830.494724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.494724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.494724 (E_RNA) where: Base-Base interactions energy: -600.278 where: short stacking energy: -233.803 Base-Backbone interact. energy: -1.964 local terms energy: -228.252625 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -787.579511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.579511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.579511 (E_RNA) where: Base-Base interactions energy: -548.755 where: short stacking energy: -240.563 Base-Backbone interact. energy: 0.081 local terms energy: -238.906276 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -745.900856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.900856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.900856 (E_RNA) where: Base-Base interactions energy: -523.434 where: short stacking energy: -227.335 Base-Backbone interact. energy: -1.664 local terms energy: -220.802778 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -766.127663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.127663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.127663 (E_RNA) where: Base-Base interactions energy: -541.923 where: short stacking energy: -220.517 Base-Backbone interact. energy: -0.791 local terms energy: -223.413774 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -711.658903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.658903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.658903 (E_RNA) where: Base-Base interactions energy: -498.567 where: short stacking energy: -206.111 Base-Backbone interact. energy: -0.263 local terms energy: -212.828531 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -56.137 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -663.626304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.626304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.626304 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -180.823 Base-Backbone interact. energy: 1.273 local terms energy: -219.893262 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -585.359667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359667 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.210 local terms energy: -198.877547 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -41.436 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: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -260.731048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.731048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.731048 (E_RNA) where: Base-Base interactions energy: -113.825 where: short stacking energy: -69.431 Base-Backbone interact. energy: -1.954 local terms energy: -144.951730 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -206.873228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.873228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.873228 (E_RNA) where: Base-Base interactions energy: -89.334 where: short stacking energy: -80.698 Base-Backbone interact. energy: 2.552 local terms energy: -120.091066 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -854.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.784419 (E_RNA) where: Base-Base interactions energy: -604.464 where: short stacking energy: -232.125 Base-Backbone interact. energy: -0.464 local terms energy: -249.856232 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -832.217958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.217958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.217958 (E_RNA) where: Base-Base interactions energy: -588.572 where: short stacking energy: -240.445 Base-Backbone interact. energy: -1.616 local terms energy: -242.030486 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -74.073 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -785.174661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.174661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.174661 (E_RNA) where: Base-Base interactions energy: -548.727 where: short stacking energy: -247.199 Base-Backbone interact. energy: -0.170 local terms energy: -236.277617 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -70.886 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -776.009681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.009681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.009681 (E_RNA) where: Base-Base interactions energy: -531.886 where: short stacking energy: -229.611 Base-Backbone interact. energy: -1.386 local terms energy: -242.736857 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -66.387 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -754.953025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.953025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.953025 (E_RNA) where: Base-Base interactions energy: -542.080 where: short stacking energy: -214.070 Base-Backbone interact. energy: -0.217 local terms energy: -212.655837 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -35.150 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -707.009433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.009433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.009433 (E_RNA) where: Base-Base interactions energy: -502.909 where: short stacking energy: -204.520 Base-Backbone interact. energy: -0.289 local terms energy: -203.811696 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -657.765331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.765331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.765331 (E_RNA) where: Base-Base interactions energy: -459.878 where: short stacking energy: -194.618 Base-Backbone interact. energy: 1.349 local terms energy: -199.236097 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -541.481378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.481378 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -178.834 Base-Backbone interact. energy: -2.052 local terms energy: -165.452079 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -227.836316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836316 (E_RNA) where: Base-Base interactions energy: -80.310 where: short stacking energy: -71.113 Base-Backbone interact. energy: -1.140 local terms energy: -146.386565 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -262.344710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.344710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.344710 (E_RNA) where: Base-Base interactions energy: -120.113 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.226 local terms energy: -142.004991 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -857.253151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.253151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.253151 (E_RNA) where: Base-Base interactions energy: -605.214 where: short stacking energy: -231.832 Base-Backbone interact. energy: -0.869 local terms energy: -251.170594 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -67.804 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -849.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.752555 (E_RNA) where: Base-Base interactions energy: -586.965 where: short stacking energy: -253.087 Base-Backbone interact. energy: -0.871 local terms energy: -261.916532 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -77.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -781.433379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.433379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.433379 (E_RNA) where: Base-Base interactions energy: -532.248 where: short stacking energy: -227.767 Base-Backbone interact. energy: -0.824 local terms energy: -248.361645 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -68.332 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -788.808022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.808022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.808022 (E_RNA) where: Base-Base interactions energy: -543.153 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.491 local terms energy: -245.164112 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -68.974 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -740.625393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.625393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.625393 (E_RNA) where: Base-Base interactions energy: -519.107 where: short stacking energy: -224.597 Base-Backbone interact. energy: -0.001 local terms energy: -221.517203 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -702.116850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.116850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.116850 (E_RNA) where: Base-Base interactions energy: -480.640 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.160 local terms energy: -221.316926 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -46.856 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -720.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.186213 (E_RNA) where: Base-Base interactions energy: -508.942 where: short stacking energy: -208.507 Base-Backbone interact. energy: -0.531 local terms energy: -210.712841 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -32.339 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -549.545787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545787 (E_RNA) where: Base-Base interactions energy: -344.040 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.493 local terms energy: -205.012602 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -42.332 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -240.315256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.315256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.315256 (E_RNA) where: Base-Base interactions energy: -110.319 where: short stacking energy: -81.994 Base-Backbone interact. energy: -2.216 local terms energy: -127.779958 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -264.836190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.836190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.836190 (E_RNA) where: Base-Base interactions energy: -138.030 where: short stacking energy: -71.388 Base-Backbone interact. energy: 1.004 local terms energy: -127.810944 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -852.587474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.587474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.587474 (E_RNA) where: Base-Base interactions energy: -603.442 where: short stacking energy: -226.613 Base-Backbone interact. energy: -1.856 local terms energy: -247.289977 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -832.158426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.158426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.158426 (E_RNA) where: Base-Base interactions energy: -582.570 where: short stacking energy: -244.094 Base-Backbone interact. energy: -1.848 local terms energy: -247.740417 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -72.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -792.921503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.921503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.921503 (E_RNA) where: Base-Base interactions energy: -553.027 where: short stacking energy: -239.983 Base-Backbone interact. energy: -0.979 local terms energy: -238.915676 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -71.640 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -765.587180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.587180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.587180 (E_RNA) where: Base-Base interactions energy: -521.059 where: short stacking energy: -216.054 Base-Backbone interact. energy: -0.341 local terms energy: -244.187186 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -738.127755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.127755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.127755 (E_RNA) where: Base-Base interactions energy: -519.554 where: short stacking energy: -212.353 Base-Backbone interact. energy: -0.432 local terms energy: -218.142006 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -691.195559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.195559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.195559 (E_RNA) where: Base-Base interactions energy: -485.214 where: short stacking energy: -201.794 Base-Backbone interact. energy: -0.223 local terms energy: -205.757676 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -678.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.506895 (E_RNA) where: Base-Base interactions energy: -470.531 where: short stacking energy: -182.153 Base-Backbone interact. energy: -0.817 local terms energy: -207.158542 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -568.816433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816433 (E_RNA) where: Base-Base interactions energy: -381.456 where: short stacking energy: -177.650 Base-Backbone interact. energy: 1.208 local terms energy: -188.568666 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -225.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.086605 (E_RNA) where: Base-Base interactions energy: -109.131 where: short stacking energy: -66.131 Base-Backbone interact. energy: 0.920 local terms energy: -116.875859 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: 10.736 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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -196.116433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.116433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.116433 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.715 local terms energy: -119.248743 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: 3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -876.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.148397 (E_RNA) where: Base-Base interactions energy: -639.463 where: short stacking energy: -229.464 Base-Backbone interact. energy: -0.115 local terms energy: -236.570169 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -63.382 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -839.329814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.329814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.329814 (E_RNA) where: Base-Base interactions energy: -578.773 where: short stacking energy: -250.744 Base-Backbone interact. energy: -0.189 local terms energy: -260.368162 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -797.331084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.331084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.331084 (E_RNA) where: Base-Base interactions energy: -558.588 where: short stacking energy: -234.401 Base-Backbone interact. energy: -1.784 local terms energy: -236.958608 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -35.117 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -764.239765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.239765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.239765 (E_RNA) where: Base-Base interactions energy: -534.218 where: short stacking energy: -235.810 Base-Backbone interact. energy: 0.492 local terms energy: -230.513822 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -742.924590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.924590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.924590 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -199.257 Base-Backbone interact. energy: 0.238 local terms energy: -213.940752 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -694.456868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.456868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.456868 (E_RNA) where: Base-Base interactions energy: -476.620 where: short stacking energy: -191.236 Base-Backbone interact. energy: -0.019 local terms energy: -217.817950 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -668.858385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.858385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.858385 (E_RNA) where: Base-Base interactions energy: -464.060 where: short stacking energy: -170.952 Base-Backbone interact. energy: -2.622 local terms energy: -202.176431 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -32.437 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -531.358599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.358599 (E_RNA) where: Base-Base interactions energy: -372.537 where: short stacking energy: -170.717 Base-Backbone interact. energy: -1.484 local terms energy: -157.337247 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -41.325 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -230.174754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.174754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.174754 (E_RNA) where: Base-Base interactions energy: -85.156 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.559 local terms energy: -144.459699 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -203.686777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.686777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.686777 (E_RNA) where: Base-Base interactions energy: -84.353 where: short stacking energy: -58.777 Base-Backbone interact. energy: -1.184 local terms energy: -118.149219 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: 6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -850.475179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.475179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.475179 (E_RNA) where: Base-Base interactions energy: -615.980 where: short stacking energy: -229.071 Base-Backbone interact. energy: -4.060 local terms energy: -230.434565 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -61.276 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -827.438026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.438026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.438026 (E_RNA) where: Base-Base interactions energy: -580.608 where: short stacking energy: -239.227 Base-Backbone interact. energy: -0.446 local terms energy: -246.383685 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -67.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -763.569114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.569114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.569114 (E_RNA) where: Base-Base interactions energy: -526.783 where: short stacking energy: -228.013 Base-Backbone interact. energy: 0.239 local terms energy: -237.025126 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -62.672 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -774.062025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.062025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.062025 (E_RNA) where: Base-Base interactions energy: -548.104 where: short stacking energy: -242.184 Base-Backbone interact. energy: -0.112 local terms energy: -225.846228 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -62.954 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -736.930333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.930333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.930333 (E_RNA) where: Base-Base interactions energy: -516.629 where: short stacking energy: -224.698 Base-Backbone interact. energy: -0.691 local terms energy: -219.610949 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -55.001 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -678.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.195242 (E_RNA) where: Base-Base interactions energy: -467.198 where: short stacking energy: -204.836 Base-Backbone interact. energy: -0.385 local terms energy: -210.612252 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -664.625089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.625089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.625089 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -184.181 Base-Backbone interact. energy: -0.708 local terms energy: -214.798182 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -52.562 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: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -517.089248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.089248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.089248 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.294 local terms energy: -179.758262 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -35.162 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -212.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.587838 (E_RNA) where: Base-Base interactions energy: -80.317 where: short stacking energy: -70.452 Base-Backbone interact. energy: -0.820 local terms energy: -131.451450 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -211.098631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.098631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.098631 (E_RNA) where: Base-Base interactions energy: -76.258 where: short stacking energy: -74.473 Base-Backbone interact. energy: 3.889 local terms energy: -138.729148 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: 8.594 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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -858.002024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.002024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.002024 (E_RNA) where: Base-Base interactions energy: -610.265 where: short stacking energy: -227.535 Base-Backbone interact. energy: -2.439 local terms energy: -245.298041 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -809.451431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.451431 (E_RNA) where: Base-Base interactions energy: -551.684 where: short stacking energy: -255.800 Base-Backbone interact. energy: -0.667 local terms energy: -257.100633 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -76.682 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -818.312740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.312740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.312740 (E_RNA) where: Base-Base interactions energy: -568.507 where: short stacking energy: -236.238 Base-Backbone interact. energy: -1.237 local terms energy: -248.568504 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -71.041 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -769.133330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.133330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.133330 (E_RNA) where: Base-Base interactions energy: -544.066 where: short stacking energy: -228.937 Base-Backbone interact. energy: -1.114 local terms energy: -223.952928 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -771.828041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.828041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.828041 (E_RNA) where: Base-Base interactions energy: -532.779 where: short stacking energy: -225.070 Base-Backbone interact. energy: 0.065 local terms energy: -239.114600 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -65.465 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: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -727.562649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.562649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.562649 (E_RNA) where: Base-Base interactions energy: -512.478 where: short stacking energy: -228.260 Base-Backbone interact. energy: 0.691 local terms energy: -215.774977 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -652.831988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.831988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.831988 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -191.282 Base-Backbone interact. energy: -0.817 local terms energy: -205.185683 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -490.015285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.015285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.015285 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -131.055 Base-Backbone interact. energy: -2.352 local terms energy: -178.492005 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -21.416 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -223.427452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.427452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.427452 (E_RNA) where: Base-Base interactions energy: -95.724 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.417 local terms energy: -127.285863 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -229.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.155788 (E_RNA) where: Base-Base interactions energy: -102.434 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.367 local terms energy: -126.355057 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -847.256030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.256030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.256030 (E_RNA) where: Base-Base interactions energy: -602.125 where: short stacking energy: -221.459 Base-Backbone interact. energy: 0.031 local terms energy: -245.161753 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -783.567660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.567660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.567660 (E_RNA) where: Base-Base interactions energy: -525.721 where: short stacking energy: -227.801 Base-Backbone interact. energy: -1.828 local terms energy: -256.018603 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -830.247748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.247748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.247748 (E_RNA) where: Base-Base interactions energy: -581.833 where: short stacking energy: -235.090 Base-Backbone interact. energy: -1.042 local terms energy: -247.372704 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -34.072 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -798.333102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.333102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.333102 (E_RNA) where: Base-Base interactions energy: -566.100 where: short stacking energy: -237.267 Base-Backbone interact. energy: -2.086 local terms energy: -230.146421 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -774.245698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.245698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.245698 (E_RNA) where: Base-Base interactions energy: -527.429 where: short stacking energy: -234.793 Base-Backbone interact. energy: -0.603 local terms energy: -246.214125 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -65.839 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -717.122136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.122136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.122136 (E_RNA) where: Base-Base interactions energy: -505.608 where: short stacking energy: -223.549 Base-Backbone interact. energy: -0.289 local terms energy: -211.225698 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -56.711 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -674.487074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.487074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.487074 (E_RNA) where: Base-Base interactions energy: -462.933 where: short stacking energy: -185.262 Base-Backbone interact. energy: -0.113 local terms energy: -211.441268 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -519.828297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.828297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828297 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -147.108 Base-Backbone interact. energy: -1.523 local terms energy: -175.818070 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -29.187 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -211.541821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.541821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.541821 (E_RNA) where: Base-Base interactions energy: -81.776 where: short stacking energy: -77.258 Base-Backbone interact. energy: 1.320 local terms energy: -131.085429 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -7.863 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: 348 Temperature: 1.350000 Total energy: -196.724985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.724985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.724985 (E_RNA) where: Base-Base interactions energy: -63.728 where: short stacking energy: -51.367 Base-Backbone interact. energy: 0.629 local terms energy: -133.625400 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: 9.302 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -847.982709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.982709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.982709 (E_RNA) where: Base-Base interactions energy: -612.455 where: short stacking energy: -220.153 Base-Backbone interact. energy: -1.161 local terms energy: -234.366782 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -832.701323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.701323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.701323 (E_RNA) where: Base-Base interactions energy: -584.115 where: short stacking energy: -249.530 Base-Backbone interact. energy: 2.824 local terms energy: -251.410242 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -74.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -764.901261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.901261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.901261 (E_RNA) where: Base-Base interactions energy: -522.534 where: short stacking energy: -224.014 Base-Backbone interact. energy: -0.579 local terms energy: -241.788319 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -66.743 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: 349 Temperature: 1.050000 Total energy: -786.646492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.646492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.646492 (E_RNA) where: Base-Base interactions energy: -551.464 where: short stacking energy: -229.567 Base-Backbone interact. energy: 0.568 local terms energy: -235.750884 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -69.142 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -737.957570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.957570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.957570 (E_RNA) where: Base-Base interactions energy: -500.576 where: short stacking energy: -210.098 Base-Backbone interact. energy: 0.764 local terms energy: -238.145508 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -64.858 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -722.892851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.892851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.892851 (E_RNA) where: Base-Base interactions energy: -502.723 where: short stacking energy: -213.654 Base-Backbone interact. energy: -0.205 local terms energy: -219.964310 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -677.850756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.850756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.850756 (E_RNA) where: Base-Base interactions energy: -464.955 where: short stacking energy: -190.822 Base-Backbone interact. energy: -0.126 local terms energy: -212.769568 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -536.946598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.946598 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.237 local terms energy: -183.731967 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -232.919932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.919932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.919932 (E_RNA) where: Base-Base interactions energy: -102.150 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.666 local terms energy: -130.104027 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -222.523161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.523161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.523161 (E_RNA) where: Base-Base interactions energy: -85.535 where: short stacking energy: -69.655 Base-Backbone interact. energy: 6.315 local terms energy: -143.303369 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -847.551075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.551075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.551075 (E_RNA) where: Base-Base interactions energy: -617.569 where: short stacking energy: -219.331 Base-Backbone interact. energy: -1.531 local terms energy: -228.451914 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -59.594 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -823.192260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.192260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.192260 (E_RNA) where: Base-Base interactions energy: -583.802 where: short stacking energy: -253.629 Base-Backbone interact. energy: 0.457 local terms energy: -239.847196 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -771.132078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.132078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.132078 (E_RNA) where: Base-Base interactions energy: -530.615 where: short stacking energy: -240.949 Base-Backbone interact. energy: 0.166 local terms energy: -240.683803 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -65.773 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -751.491180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.491180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.491180 (E_RNA) where: Base-Base interactions energy: -528.758 where: short stacking energy: -215.725 Base-Backbone interact. energy: 2.751 local terms energy: -225.483855 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -52.102 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -740.828003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.828003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.828003 (E_RNA) where: Base-Base interactions energy: -530.691 where: short stacking energy: -223.967 Base-Backbone interact. energy: -0.228 local terms energy: -209.908753 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -31.987 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -713.657295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.657295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.657295 (E_RNA) where: Base-Base interactions energy: -496.093 where: short stacking energy: -209.074 Base-Backbone interact. energy: -0.244 local terms energy: -217.319788 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -643.880019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.880019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.880019 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -187.208 Base-Backbone interact. energy: -0.768 local terms energy: -198.031303 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -51.058 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: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -546.324900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324900 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -150.463 Base-Backbone interact. energy: 1.150 local terms energy: -181.371508 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -38.105 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: 350 Temperature: 1.300000 Total energy: -246.136334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.136334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136334 (E_RNA) where: Base-Base interactions energy: -115.355 where: short stacking energy: -82.528 Base-Backbone interact. energy: 2.408 local terms energy: -133.189341 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -222.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.796355 (E_RNA) where: Base-Base interactions energy: -92.587 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.730 local terms energy: -129.478719 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: 0.359 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -860.030064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.030064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.030064 (E_RNA) where: Base-Base interactions energy: -604.806 where: short stacking energy: -217.912 Base-Backbone interact. energy: -0.879 local terms energy: -254.345127 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -67.055 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -786.693274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.693274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.693274 (E_RNA) where: Base-Base interactions energy: -542.497 where: short stacking energy: -251.254 Base-Backbone interact. energy: -1.340 local terms energy: -242.855813 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -806.733364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.733364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.733364 (E_RNA) where: Base-Base interactions energy: -556.986 where: short stacking energy: -227.708 Base-Backbone interact. energy: -1.355 local terms energy: -248.391822 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -764.751917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.751917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.751917 (E_RNA) where: Base-Base interactions energy: -534.617 where: short stacking energy: -222.511 Base-Backbone interact. energy: -0.036 local terms energy: -230.098829 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -726.505077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.505077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.505077 (E_RNA) where: Base-Base interactions energy: -518.586 where: short stacking energy: -219.906 Base-Backbone interact. energy: -1.052 local terms energy: -206.866403 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -15.161 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -716.340805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.340805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.340805 (E_RNA) where: Base-Base interactions energy: -502.856 where: short stacking energy: -210.722 Base-Backbone interact. energy: -1.307 local terms energy: -212.178070 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -639.708924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.708924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.708924 (E_RNA) where: Base-Base interactions energy: -432.422 where: short stacking energy: -185.486 Base-Backbone interact. energy: -0.823 local terms energy: -206.463936 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -50.714 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -564.817122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817122 (E_RNA) where: Base-Base interactions energy: -375.543 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.086 local terms energy: -189.188744 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -238.548129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.548129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.548129 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.962 local terms energy: -135.272179 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -0.935 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -204.055302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.055302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.055302 (E_RNA) where: Base-Base interactions energy: -79.721 where: short stacking energy: -77.501 Base-Backbone interact. energy: 0.845 local terms energy: -125.178765 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: 5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -859.148445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.148445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.148445 (E_RNA) where: Base-Base interactions energy: -612.220 where: short stacking energy: -216.528 Base-Backbone interact. energy: -1.032 local terms energy: -245.896073 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -63.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -790.975725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.975725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.975725 (E_RNA) where: Base-Base interactions energy: -549.089 where: short stacking energy: -244.444 Base-Backbone interact. energy: -0.408 local terms energy: -241.478602 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -810.211254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.211254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.211254 (E_RNA) where: Base-Base interactions energy: -559.304 where: short stacking energy: -234.828 Base-Backbone interact. energy: -0.347 local terms energy: -250.559997 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -68.685 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -760.611985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.611985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.611985 (E_RNA) where: Base-Base interactions energy: -532.358 where: short stacking energy: -217.925 Base-Backbone interact. energy: -0.689 local terms energy: -227.565291 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -29.573 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -738.834085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.834085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.834085 (E_RNA) where: Base-Base interactions energy: -511.498 where: short stacking energy: -218.949 Base-Backbone interact. energy: 0.889 local terms energy: -228.225268 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -62.897 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -727.480398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.480398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.480398 (E_RNA) where: Base-Base interactions energy: -500.098 where: short stacking energy: -201.597 Base-Backbone interact. energy: -1.053 local terms energy: -226.329011 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -570.390048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.390048 (E_RNA) where: Base-Base interactions energy: -370.768 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.673 local terms energy: -198.949028 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -677.008987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.008987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.008987 (E_RNA) where: Base-Base interactions energy: -467.910 where: short stacking energy: -207.520 Base-Backbone interact. energy: 0.192 local terms energy: -209.290535 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -230.616661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.616661 (E_RNA) where: Base-Base interactions energy: -96.186 where: short stacking energy: -73.164 Base-Backbone interact. energy: -0.437 local terms energy: -133.993664 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: 3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -237.080754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.080754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.080754 (E_RNA) where: Base-Base interactions energy: -113.659 where: short stacking energy: -64.557 Base-Backbone interact. energy: -1.177 local terms energy: -122.244883 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: 8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -860.070773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.070773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.070773 (E_RNA) where: Base-Base interactions energy: -608.432 where: short stacking energy: -234.665 Base-Backbone interact. energy: -0.400 local terms energy: -251.238647 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -823.568827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.568827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.568827 (E_RNA) where: Base-Base interactions energy: -578.970 where: short stacking energy: -233.124 Base-Backbone interact. energy: -0.708 local terms energy: -243.891257 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -777.119488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.119488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.119488 (E_RNA) where: Base-Base interactions energy: -523.103 where: short stacking energy: -231.562 Base-Backbone interact. energy: -0.721 local terms energy: -253.295682 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -34.499 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: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -764.715735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.715735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.715735 (E_RNA) where: Base-Base interactions energy: -524.846 where: short stacking energy: -215.219 Base-Backbone interact. energy: 0.664 local terms energy: -240.533928 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -64.365 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: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -738.536446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.536446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.536446 (E_RNA) where: Base-Base interactions energy: -511.942 where: short stacking energy: -213.594 Base-Backbone interact. energy: -0.057 local terms energy: -226.537502 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -57.148 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -708.612553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.612553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.612553 (E_RNA) where: Base-Base interactions energy: -508.823 where: short stacking energy: -204.620 Base-Backbone interact. energy: -0.674 local terms energy: -199.116157 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -584.160784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160784 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.317 local terms energy: -177.040675 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -36.378 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -640.512935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.512935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.512935 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.338 local terms energy: -203.630720 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.388 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -249.702937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.702937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.702937 (E_RNA) where: Base-Base interactions energy: -117.928 where: short stacking energy: -83.617 Base-Backbone interact. energy: -1.671 local terms energy: -130.103428 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -210.158460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.158460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158460 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -64.064 Base-Backbone interact. energy: -0.780 local terms energy: -126.831036 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -838.702899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.702899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.702899 (E_RNA) where: Base-Base interactions energy: -589.329 where: short stacking energy: -247.219 Base-Backbone interact. energy: 0.307 local terms energy: -249.680976 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -836.440666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.440666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.440666 (E_RNA) where: Base-Base interactions energy: -594.651 where: short stacking energy: -214.018 Base-Backbone interact. energy: -0.339 local terms energy: -241.450773 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -57.170 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -780.464837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.464837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.464837 (E_RNA) where: Base-Base interactions energy: -561.137 where: short stacking energy: -238.730 Base-Backbone interact. energy: 0.431 local terms energy: -219.758630 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -752.528378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.528378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.528378 (E_RNA) where: Base-Base interactions energy: -523.286 where: short stacking energy: -238.410 Base-Backbone interact. energy: -0.166 local terms energy: -229.076213 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -718.900611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.900611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.900611 (E_RNA) where: Base-Base interactions energy: -499.670 where: short stacking energy: -204.431 Base-Backbone interact. energy: 1.277 local terms energy: -220.507968 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -55.847 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -727.322542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.322542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.322542 (E_RNA) where: Base-Base interactions energy: -492.219 where: short stacking energy: -207.898 Base-Backbone interact. energy: -2.112 local terms energy: -232.991682 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -656.550667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.550667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.550667 (E_RNA) where: Base-Base interactions energy: -451.856 where: short stacking energy: -191.842 Base-Backbone interact. energy: -0.422 local terms energy: -204.272154 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -575.980317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980317 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.164 local terms energy: -167.786874 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -40.934 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -328.192330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.192330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.192330 (E_RNA) where: Base-Base interactions energy: -174.925 where: short stacking energy: -94.985 Base-Backbone interact. energy: -0.624 local terms energy: -152.643033 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -205.106593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.106593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.106593 (E_RNA) where: Base-Base interactions energy: -74.776 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.225 local terms energy: -130.105599 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -845.572862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.572862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.572862 (E_RNA) where: Base-Base interactions energy: -603.273 where: short stacking energy: -247.757 Base-Backbone interact. energy: -0.438 local terms energy: -241.861244 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -826.356394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.356394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.356394 (E_RNA) where: Base-Base interactions energy: -595.032 where: short stacking energy: -230.940 Base-Backbone interact. energy: 2.807 local terms energy: -234.131012 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -795.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.124215 (E_RNA) where: Base-Base interactions energy: -561.000 where: short stacking energy: -250.120 Base-Backbone interact. energy: -0.743 local terms energy: -233.380695 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -66.579 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -743.914917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.914917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.914917 (E_RNA) where: Base-Base interactions energy: -519.109 where: short stacking energy: -233.697 Base-Backbone interact. energy: -1.263 local terms energy: -223.542781 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -60.012 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: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -731.249016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.249016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.249016 (E_RNA) where: Base-Base interactions energy: -518.378 where: short stacking energy: -217.303 Base-Backbone interact. energy: -0.279 local terms energy: -212.592497 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -56.455 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: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -711.047369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.047369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.047369 (E_RNA) where: Base-Base interactions energy: -508.263 where: short stacking energy: -200.473 Base-Backbone interact. energy: -0.412 local terms energy: -202.372672 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -19.845 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -662.949163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.949163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.949163 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -185.302 Base-Backbone interact. energy: -0.760 local terms energy: -217.112288 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -564.203654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203654 (E_RNA) where: Base-Base interactions energy: -378.775 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.425 local terms energy: -185.003388 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -338.823907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.823907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.823907 (E_RNA) where: Base-Base interactions energy: -180.284 where: short stacking energy: -109.418 Base-Backbone interact. energy: 1.283 local terms energy: -159.823517 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -223.588667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.588667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.588667 (E_RNA) where: Base-Base interactions energy: -105.274 where: short stacking energy: -81.756 Base-Backbone interact. energy: -1.118 local terms energy: -117.197079 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -847.532784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.532784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.532784 (E_RNA) where: Base-Base interactions energy: -607.745 where: short stacking energy: -239.637 Base-Backbone interact. energy: -0.685 local terms energy: -239.102507 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -66.737 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -832.098444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.098444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.098444 (E_RNA) where: Base-Base interactions energy: -571.162 where: short stacking energy: -238.101 Base-Backbone interact. energy: -1.784 local terms energy: -259.152872 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -69.245 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -790.728889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.728889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.728889 (E_RNA) where: Base-Base interactions energy: -559.085 where: short stacking energy: -226.711 Base-Backbone interact. energy: -0.862 local terms energy: -230.781933 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -66.154 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -750.035290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.035290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.035290 (E_RNA) where: Base-Base interactions energy: -510.142 where: short stacking energy: -227.425 Base-Backbone interact. energy: 0.098 local terms energy: -239.991997 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -719.742733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.742733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.742733 (E_RNA) where: Base-Base interactions energy: -497.446 where: short stacking energy: -212.852 Base-Backbone interact. energy: -0.256 local terms energy: -222.040927 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -726.947564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.947564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.947564 (E_RNA) where: Base-Base interactions energy: -497.364 where: short stacking energy: -210.189 Base-Backbone interact. energy: 0.715 local terms energy: -230.298409 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -30.503 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -695.590285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.590285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.590285 (E_RNA) where: Base-Base interactions energy: -492.123 where: short stacking energy: -205.194 Base-Backbone interact. energy: -1.201 local terms energy: -202.265554 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -32.008 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: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -542.905767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.905767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905767 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -145.267 Base-Backbone interact. energy: 0.821 local terms energy: -188.085949 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -344.604983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.604983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.604983 (E_RNA) where: Base-Base interactions energy: -203.657 where: short stacking energy: -121.610 Base-Backbone interact. energy: 1.811 local terms energy: -142.758517 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -207.616919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.616919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.616919 (E_RNA) where: Base-Base interactions energy: -81.464 where: short stacking energy: -60.456 Base-Backbone interact. energy: -1.016 local terms energy: -125.137599 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: 3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -857.966304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.966304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.966304 (E_RNA) where: Base-Base interactions energy: -601.029 where: short stacking energy: -230.330 Base-Backbone interact. energy: -0.544 local terms energy: -256.393405 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -830.811806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.811806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.811806 (E_RNA) where: Base-Base interactions energy: -581.145 where: short stacking energy: -236.558 Base-Backbone interact. energy: -1.298 local terms energy: -248.368293 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -798.870463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.870463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.870463 (E_RNA) where: Base-Base interactions energy: -568.200 where: short stacking energy: -233.560 Base-Backbone interact. energy: -1.427 local terms energy: -229.243630 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -65.825 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -772.295390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.295390 (E_RNA) where: Base-Base interactions energy: -541.484 where: short stacking energy: -251.342 Base-Backbone interact. energy: 0.225 local terms energy: -231.035997 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -746.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.130148 (E_RNA) where: Base-Base interactions energy: -530.002 where: short stacking energy: -219.972 Base-Backbone interact. energy: 2.899 local terms energy: -219.027198 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -680.532513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.532513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.532513 (E_RNA) where: Base-Base interactions energy: -476.794 where: short stacking energy: -194.450 Base-Backbone interact. energy: -2.541 local terms energy: -201.196854 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -32.392 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -690.171445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.171445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.171445 (E_RNA) where: Base-Base interactions energy: -493.950 where: short stacking energy: -202.510 Base-Backbone interact. energy: -0.862 local terms energy: -195.359205 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -539.842668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.842668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.842668 (E_RNA) where: Base-Base interactions energy: -356.552 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.079 local terms energy: -183.212360 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -347.302228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.302228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.302228 (E_RNA) where: Base-Base interactions energy: -187.296 where: short stacking energy: -97.958 Base-Backbone interact. energy: -0.533 local terms energy: -159.473215 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -214.866327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.866327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.866327 (E_RNA) where: Base-Base interactions energy: -86.330 where: short stacking energy: -65.672 Base-Backbone interact. energy: 0.228 local terms energy: -128.764708 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: 12.956 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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -852.441210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.441210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.441210 (E_RNA) where: Base-Base interactions energy: -608.137 where: short stacking energy: -237.086 Base-Backbone interact. energy: -1.228 local terms energy: -243.076102 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -827.395239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.395239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.395239 (E_RNA) where: Base-Base interactions energy: -584.387 where: short stacking energy: -246.058 Base-Backbone interact. energy: 0.370 local terms energy: -243.377682 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -765.456322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.456322 (E_RNA) where: Base-Base interactions energy: -539.682 where: short stacking energy: -227.406 Base-Backbone interact. energy: 0.841 local terms energy: -226.615817 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -782.811968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.811968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.811968 (E_RNA) where: Base-Base interactions energy: -549.179 where: short stacking energy: -221.746 Base-Backbone interact. energy: -0.938 local terms energy: -232.694541 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -729.352605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.352605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.352605 (E_RNA) where: Base-Base interactions energy: -515.671 where: short stacking energy: -214.953 Base-Backbone interact. energy: -0.545 local terms energy: -213.135856 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -666.249054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.249054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.249054 (E_RNA) where: Base-Base interactions energy: -458.509 where: short stacking energy: -195.303 Base-Backbone interact. energy: -1.785 local terms energy: -205.954618 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -707.254936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.254936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.254936 (E_RNA) where: Base-Base interactions energy: -521.158 where: short stacking energy: -209.222 Base-Backbone interact. energy: -1.449 local terms energy: -184.648105 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -541.088393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.088393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.088393 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.626 local terms energy: -167.637981 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -369.130869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130869 (E_RNA) where: Base-Base interactions energy: -198.581 where: short stacking energy: -114.134 Base-Backbone interact. energy: 0.750 local terms energy: -171.299899 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -11.640 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: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -216.736347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.736347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.736347 (E_RNA) where: Base-Base interactions energy: -99.153 where: short stacking energy: -95.738 Base-Backbone interact. energy: 0.552 local terms energy: -118.136239 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -843.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.356596 (E_RNA) where: Base-Base interactions energy: -603.961 where: short stacking energy: -227.233 Base-Backbone interact. energy: -0.269 local terms energy: -239.126631 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -61.018 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -815.216139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.216139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.216139 (E_RNA) where: Base-Base interactions energy: -565.255 where: short stacking energy: -237.233 Base-Backbone interact. energy: -0.891 local terms energy: -249.070550 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -72.522 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -778.415554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.415554 (E_RNA) where: Base-Base interactions energy: -537.359 where: short stacking energy: -235.838 Base-Backbone interact. energy: -0.075 local terms energy: -240.981404 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -797.834635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.834635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.834635 (E_RNA) where: Base-Base interactions energy: -575.274 where: short stacking energy: -242.084 Base-Backbone interact. energy: -0.551 local terms energy: -222.009128 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -26.956 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -726.406280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.406280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.406280 (E_RNA) where: Base-Base interactions energy: -507.928 where: short stacking energy: -207.590 Base-Backbone interact. energy: -0.354 local terms energy: -218.124333 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -56.003 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -701.369033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.369033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.369033 (E_RNA) where: Base-Base interactions energy: -490.479 where: short stacking energy: -200.158 Base-Backbone interact. energy: 0.259 local terms energy: -211.149094 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -628.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.210037 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -175.561 Base-Backbone interact. energy: -0.138 local terms energy: -187.203513 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -29.570 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -550.617197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.617197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617197 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.143 local terms energy: -179.658910 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -29.144 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -354.073182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.073182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.073182 (E_RNA) where: Base-Base interactions energy: -201.027 where: short stacking energy: -112.352 Base-Backbone interact. energy: -0.860 local terms energy: -152.186352 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -214.453596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.453596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.453596 (E_RNA) where: Base-Base interactions energy: -84.185 where: short stacking energy: -71.144 Base-Backbone interact. energy: 3.988 local terms energy: -134.256428 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: 2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -839.350272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.350272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.350272 (E_RNA) where: Base-Base interactions energy: -588.505 where: short stacking energy: -234.085 Base-Backbone interact. energy: -1.346 local terms energy: -249.499489 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -63.479 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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -833.961985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.961985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.961985 (E_RNA) where: Base-Base interactions energy: -583.959 where: short stacking energy: -242.980 Base-Backbone interact. energy: -0.490 local terms energy: -249.513174 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -69.457 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -805.557014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.557014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.557014 (E_RNA) where: Base-Base interactions energy: -546.757 where: short stacking energy: -230.971 Base-Backbone interact. energy: -0.629 local terms energy: -258.170768 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -73.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -771.009531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.009531 (E_RNA) where: Base-Base interactions energy: -527.323 where: short stacking energy: -235.060 Base-Backbone interact. energy: 0.135 local terms energy: -243.821329 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -72.117 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: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -726.557953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.557953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.557953 (E_RNA) where: Base-Base interactions energy: -534.223 where: short stacking energy: -219.220 Base-Backbone interact. energy: -0.251 local terms energy: -192.083870 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -55.547 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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -712.682918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.682918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.682918 (E_RNA) where: Base-Base interactions energy: -494.291 where: short stacking energy: -214.411 Base-Backbone interact. energy: -0.758 local terms energy: -217.633936 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -645.316939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.316939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.316939 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -189.879 Base-Backbone interact. energy: -0.980 local terms energy: -219.357969 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -528.151987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.151987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151987 (E_RNA) where: Base-Base interactions energy: -358.973 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.048 local terms energy: -169.131093 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -37.829 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -348.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.574395 (E_RNA) where: Base-Base interactions energy: -183.980 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.256 local terms energy: -164.338565 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -221.895345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.895345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.895345 (E_RNA) where: Base-Base interactions energy: -96.490 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.632 local terms energy: -124.772789 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: 4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -854.854441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.854441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.854441 (E_RNA) where: Base-Base interactions energy: -607.303 where: short stacking energy: -240.471 Base-Backbone interact. energy: 0.717 local terms energy: -248.269199 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -827.624074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.624074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.624074 (E_RNA) where: Base-Base interactions energy: -579.098 where: short stacking energy: -244.416 Base-Backbone interact. energy: 0.602 local terms energy: -249.127408 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -78.928 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -811.140205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.140205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.140205 (E_RNA) where: Base-Base interactions energy: -563.106 where: short stacking energy: -232.394 Base-Backbone interact. energy: -0.890 local terms energy: -247.143384 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -772.468073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.468073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.468073 (E_RNA) where: Base-Base interactions energy: -540.218 where: short stacking energy: -234.903 Base-Backbone interact. energy: -0.778 local terms energy: -231.471941 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -32.730 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: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -731.515859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.515859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.515859 (E_RNA) where: Base-Base interactions energy: -516.484 where: short stacking energy: -204.263 Base-Backbone interact. energy: -1.745 local terms energy: -213.287074 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -55.036 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: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -725.829898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.829898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.829898 (E_RNA) where: Base-Base interactions energy: -495.234 where: short stacking energy: -218.007 Base-Backbone interact. energy: -0.252 local terms energy: -230.343494 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -32.332 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -619.597044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.597044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.597044 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.633 local terms energy: -191.899864 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.753 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -553.615166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.615166 (E_RNA) where: Base-Base interactions energy: -370.642 where: short stacking energy: -164.627 Base-Backbone interact. energy: -1.035 local terms energy: -181.938074 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -26.053 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -338.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.405232 (E_RNA) where: Base-Base interactions energy: -182.789 where: short stacking energy: -105.032 Base-Backbone interact. energy: 0.286 local terms energy: -155.901960 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -237.962244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.962244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.962244 (E_RNA) where: Base-Base interactions energy: -123.563 where: short stacking energy: -77.492 Base-Backbone interact. energy: -1.681 local terms energy: -112.719136 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: 9.179 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -847.447705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.447705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.447705 (E_RNA) where: Base-Base interactions energy: -604.708 where: short stacking energy: -224.412 Base-Backbone interact. energy: 0.226 local terms energy: -242.965606 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -63.070 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -830.475085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.475085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.475085 (E_RNA) where: Base-Base interactions energy: -567.367 where: short stacking energy: -235.268 Base-Backbone interact. energy: -1.558 local terms energy: -261.549904 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -804.890527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.890527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.890527 (E_RNA) where: Base-Base interactions energy: -558.078 where: short stacking energy: -231.781 Base-Backbone interact. energy: -1.039 local terms energy: -245.774379 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -70.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -747.304895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.304895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.304895 (E_RNA) where: Base-Base interactions energy: -511.546 where: short stacking energy: -218.443 Base-Backbone interact. energy: -0.508 local terms energy: -235.251300 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -712.742371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.742371 (E_RNA) where: Base-Base interactions energy: -488.269 where: short stacking energy: -211.983 Base-Backbone interact. energy: 1.361 local terms energy: -225.834403 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -33.725 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -731.936511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.936511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.936511 (E_RNA) where: Base-Base interactions energy: -508.011 where: short stacking energy: -208.085 Base-Backbone interact. energy: 0.903 local terms energy: -224.828960 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -602.633295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.633295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633295 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -181.164 Base-Backbone interact. energy: 0.303 local terms energy: -177.574932 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -35.680 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -565.657758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657758 (E_RNA) where: Base-Base interactions energy: -376.489 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.754 local terms energy: -188.414151 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -42.930 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -357.389197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.389197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.389197 (E_RNA) where: Base-Base interactions energy: -227.841 where: short stacking energy: -113.093 Base-Backbone interact. energy: -0.029 local terms energy: -129.519102 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -221.699697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.699697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.699697 (E_RNA) where: Base-Base interactions energy: -84.571 where: short stacking energy: -65.951 Base-Backbone interact. energy: 0.297 local terms energy: -137.425573 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -840.752281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.752281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.752281 (E_RNA) where: Base-Base interactions energy: -595.432 where: short stacking energy: -225.124 Base-Backbone interact. energy: -1.268 local terms energy: -244.052764 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -58.614 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -836.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.245955 (E_RNA) where: Base-Base interactions energy: -590.083 where: short stacking energy: -244.253 Base-Backbone interact. energy: 0.601 local terms energy: -246.763415 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -76.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -804.104072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.104072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.104072 (E_RNA) where: Base-Base interactions energy: -551.248 where: short stacking energy: -231.900 Base-Backbone interact. energy: 0.183 local terms energy: -253.039304 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -741.719442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.719442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.719442 (E_RNA) where: Base-Base interactions energy: -500.831 where: short stacking energy: -203.064 Base-Backbone interact. energy: -0.099 local terms energy: -240.789060 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -58.628 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -719.282784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.282784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.282784 (E_RNA) where: Base-Base interactions energy: -488.635 where: short stacking energy: -209.943 Base-Backbone interact. energy: -0.656 local terms energy: -229.991462 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -27.182 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -748.680867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.680867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.680867 (E_RNA) where: Base-Base interactions energy: -537.674 where: short stacking energy: -206.061 Base-Backbone interact. energy: -1.184 local terms energy: -209.823174 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -636.253620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.253620 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -188.126 Base-Backbone interact. energy: 0.450 local terms energy: -198.681822 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -548.818124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818124 (E_RNA) where: Base-Base interactions energy: -358.200 where: short stacking energy: -151.860 Base-Backbone interact. energy: 0.251 local terms energy: -190.869770 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -42.166 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -361.557296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.557296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.557296 (E_RNA) where: Base-Base interactions energy: -212.266 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.460 local terms energy: -148.831898 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -216.254506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.254506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.254506 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -61.068 Base-Backbone interact. energy: -0.386 local terms energy: -136.253214 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: 2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -835.837403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.837403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.837403 (E_RNA) where: Base-Base interactions energy: -581.430 where: short stacking energy: -219.915 Base-Backbone interact. energy: 0.135 local terms energy: -254.542514 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -65.422 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -832.947363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.947363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.947363 (E_RNA) where: Base-Base interactions energy: -576.231 where: short stacking energy: -235.289 Base-Backbone interact. energy: -0.987 local terms energy: -255.728866 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -811.493972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.493972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.493972 (E_RNA) where: Base-Base interactions energy: -570.520 where: short stacking energy: -234.287 Base-Backbone interact. energy: -0.935 local terms energy: -240.038487 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -756.185022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.185022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.185022 (E_RNA) where: Base-Base interactions energy: -509.965 where: short stacking energy: -218.489 Base-Backbone interact. energy: -0.247 local terms energy: -245.972653 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -71.416 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -735.735856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.735856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.735856 (E_RNA) where: Base-Base interactions energy: -503.763 where: short stacking energy: -203.688 Base-Backbone interact. energy: -1.295 local terms energy: -230.678567 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -59.271 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: 364 Temperature: 1.150000 Total energy: -691.116537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.116537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.116537 (E_RNA) where: Base-Base interactions energy: -481.377 where: short stacking energy: -199.808 Base-Backbone interact. energy: -0.971 local terms energy: -208.768651 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -580.526599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526599 (E_RNA) where: Base-Base interactions energy: -381.105 where: short stacking energy: -175.909 Base-Backbone interact. energy: 1.082 local terms energy: -200.503501 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -25.987 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -620.942461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.942461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.942461 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -182.102 Base-Backbone interact. energy: 3.595 local terms energy: -196.064794 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -380.897073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.897073 (E_RNA) where: Base-Base interactions energy: -228.967 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.921 local terms energy: -151.009098 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -26.596 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -215.960186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.960186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.960186 (E_RNA) where: Base-Base interactions energy: -91.081 where: short stacking energy: -50.717 Base-Backbone interact. energy: -1.175 local terms energy: -123.703763 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -831.253813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.253813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.253813 (E_RNA) where: Base-Base interactions energy: -581.436 where: short stacking energy: -218.829 Base-Backbone interact. energy: -1.729 local terms energy: -248.088850 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -66.188 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -841.145166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.145166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.145166 (E_RNA) where: Base-Base interactions energy: -592.384 where: short stacking energy: -242.516 Base-Backbone interact. energy: -0.590 local terms energy: -248.170770 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -808.830153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.830153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.830153 (E_RNA) where: Base-Base interactions energy: -556.092 where: short stacking energy: -234.056 Base-Backbone interact. energy: -2.128 local terms energy: -250.609814 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -765.224450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.224450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.224450 (E_RNA) where: Base-Base interactions energy: -524.234 where: short stacking energy: -231.113 Base-Backbone interact. energy: -0.743 local terms energy: -240.248311 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -70.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -748.924296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.924296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.924296 (E_RNA) where: Base-Base interactions energy: -518.436 where: short stacking energy: -209.051 Base-Backbone interact. energy: -0.505 local terms energy: -229.982456 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -29.736 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -692.738510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.738510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.738510 (E_RNA) where: Base-Base interactions energy: -485.327 where: short stacking energy: -205.360 Base-Backbone interact. energy: 1.616 local terms energy: -209.027446 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -558.203434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203434 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -170.867 Base-Backbone interact. energy: 1.471 local terms energy: -196.721497 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -38.999 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -631.188326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.188326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.188326 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -180.613 Base-Backbone interact. energy: -1.868 local terms energy: -191.429827 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -43.008 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -359.250553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.250553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250553 (E_RNA) where: Base-Base interactions energy: -194.591 where: short stacking energy: -96.896 Base-Backbone interact. energy: 3.123 local terms energy: -167.782355 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -18.118 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -202.015787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.015787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.015787 (E_RNA) where: Base-Base interactions energy: -91.137 where: short stacking energy: -71.941 Base-Backbone interact. energy: -1.193 local terms energy: -109.685684 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: 5.724 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -868.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.785844 (E_RNA) where: Base-Base interactions energy: -612.115 where: short stacking energy: -259.006 Base-Backbone interact. energy: -0.093 local terms energy: -256.578264 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -79.010 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -824.408083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.408083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.408083 (E_RNA) where: Base-Base interactions energy: -589.963 where: short stacking energy: -224.156 Base-Backbone interact. energy: -1.270 local terms energy: -233.175554 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -58.690 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -816.419364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.419364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.419364 (E_RNA) where: Base-Base interactions energy: -564.964 where: short stacking energy: -219.745 Base-Backbone interact. energy: -0.312 local terms energy: -251.143164 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -75.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -780.776887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.776887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.776887 (E_RNA) where: Base-Base interactions energy: -536.150 where: short stacking energy: -234.804 Base-Backbone interact. energy: -0.664 local terms energy: -243.962407 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -705.531735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.531735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.531735 (E_RNA) where: Base-Base interactions energy: -491.733 where: short stacking energy: -194.389 Base-Backbone interact. energy: 0.626 local terms energy: -214.424878 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -722.145436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.145436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.145436 (E_RNA) where: Base-Base interactions energy: -507.945 where: short stacking energy: -208.273 Base-Backbone interact. energy: -0.036 local terms energy: -214.164235 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -690.471115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.471115 (E_RNA) where: Base-Base interactions energy: -489.685 where: short stacking energy: -213.368 Base-Backbone interact. energy: 2.831 local terms energy: -203.617175 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -553.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338425 (E_RNA) where: Base-Base interactions energy: -352.860 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.036 local terms energy: -200.442319 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -36.453 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -358.418066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.418066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.418066 (E_RNA) where: Base-Base interactions energy: -198.158 where: short stacking energy: -96.135 Base-Backbone interact. energy: 1.056 local terms energy: -161.315926 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -232.403548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.403548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.403548 (E_RNA) where: Base-Base interactions energy: -102.464 where: short stacking energy: -64.949 Base-Backbone interact. energy: 0.211 local terms energy: -130.149976 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: 5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -877.518452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.518452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.518452 (E_RNA) where: Base-Base interactions energy: -609.134 where: short stacking energy: -256.063 Base-Backbone interact. energy: -0.793 local terms energy: -267.591581 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -76.463 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -832.708020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.708020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.708020 (E_RNA) where: Base-Base interactions energy: -586.850 where: short stacking energy: -241.371 Base-Backbone interact. energy: -1.172 local terms energy: -244.685417 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -70.611 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: 367 Temperature: 1.000000 Total energy: -806.974141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.974141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.974141 (E_RNA) where: Base-Base interactions energy: -580.918 where: short stacking energy: -224.221 Base-Backbone interact. energy: -0.770 local terms energy: -225.286874 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -24.246 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -763.639005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.639005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.639005 (E_RNA) where: Base-Base interactions energy: -528.399 where: short stacking energy: -244.584 Base-Backbone interact. energy: 2.592 local terms energy: -237.832224 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -68.700 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -722.460264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.460264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.460264 (E_RNA) where: Base-Base interactions energy: -499.134 where: short stacking energy: -214.501 Base-Backbone interact. energy: -0.653 local terms energy: -222.674066 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -728.101455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.101455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.101455 (E_RNA) where: Base-Base interactions energy: -525.727 where: short stacking energy: -224.195 Base-Backbone interact. energy: -0.360 local terms energy: -202.014261 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -28.996 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -713.126497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.126497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.126497 (E_RNA) where: Base-Base interactions energy: -520.068 where: short stacking energy: -222.673 Base-Backbone interact. energy: -1.184 local terms energy: -191.874829 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -557.212150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.212150 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.753 local terms energy: -181.377929 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -376.739848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.739848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.739848 (E_RNA) where: Base-Base interactions energy: -199.568 where: short stacking energy: -105.390 Base-Backbone interact. energy: -1.368 local terms energy: -175.804245 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -23.843 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: 367 Temperature: 1.350000 Total energy: -212.805611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.805611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.805611 (E_RNA) where: Base-Base interactions energy: -71.938 where: short stacking energy: -61.862 Base-Backbone interact. energy: -1.924 local terms energy: -138.943723 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -844.679001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.679001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.679001 (E_RNA) where: Base-Base interactions energy: -599.386 where: short stacking energy: -247.631 Base-Backbone interact. energy: 0.392 local terms energy: -245.685620 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -69.080 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -854.083485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.083485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.083485 (E_RNA) where: Base-Base interactions energy: -584.582 where: short stacking energy: -232.590 Base-Backbone interact. energy: -0.660 local terms energy: -268.841722 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -794.241893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.241893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.241893 (E_RNA) where: Base-Base interactions energy: -552.329 where: short stacking energy: -224.386 Base-Backbone interact. energy: -0.799 local terms energy: -241.113691 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -29.605 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -765.780291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.780291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.780291 (E_RNA) where: Base-Base interactions energy: -527.701 where: short stacking energy: -231.665 Base-Backbone interact. energy: -0.222 local terms energy: -237.857536 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -743.738814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.738814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.738814 (E_RNA) where: Base-Base interactions energy: -531.311 where: short stacking energy: -219.230 Base-Backbone interact. energy: 0.106 local terms energy: -212.533896 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -728.964194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.964194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.964194 (E_RNA) where: Base-Base interactions energy: -509.132 where: short stacking energy: -210.751 Base-Backbone interact. energy: -0.793 local terms energy: -219.039315 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -686.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.040112 (E_RNA) where: Base-Base interactions energy: -484.565 where: short stacking energy: -195.166 Base-Backbone interact. energy: -1.484 local terms energy: -199.991701 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -558.218822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218822 (E_RNA) where: Base-Base interactions energy: -359.548 where: short stacking energy: -160.863 Base-Backbone interact. energy: -1.148 local terms energy: -197.522648 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -334.250999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.250999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.250999 (E_RNA) where: Base-Base interactions energy: -189.249 where: short stacking energy: -100.561 Base-Backbone interact. energy: 0.256 local terms energy: -145.257492 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -218.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.998698 (E_RNA) where: Base-Base interactions energy: -70.317 where: short stacking energy: -63.025 Base-Backbone interact. energy: 3.653 local terms energy: -152.334822 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: 4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -836.570531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.570531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.570531 (E_RNA) where: Base-Base interactions energy: -593.068 where: short stacking energy: -242.253 Base-Backbone interact. energy: -0.266 local terms energy: -243.237178 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -73.861 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -825.947367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.947367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.947367 (E_RNA) where: Base-Base interactions energy: -592.101 where: short stacking energy: -245.219 Base-Backbone interact. energy: -0.401 local terms energy: -233.444804 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -71.400 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -799.633580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.633580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.633580 (E_RNA) where: Base-Base interactions energy: -568.914 where: short stacking energy: -226.062 Base-Backbone interact. energy: -1.409 local terms energy: -229.309794 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -732.823466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.823466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.823466 (E_RNA) where: Base-Base interactions energy: -524.930 where: short stacking energy: -221.711 Base-Backbone interact. energy: -0.506 local terms energy: -207.387516 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -766.461268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.461268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.461268 (E_RNA) where: Base-Base interactions energy: -514.810 where: short stacking energy: -224.215 Base-Backbone interact. energy: -0.101 local terms energy: -251.550011 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -68.370 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -741.874987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.874987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.874987 (E_RNA) where: Base-Base interactions energy: -521.081 where: short stacking energy: -216.478 Base-Backbone interact. energy: -1.516 local terms energy: -219.278236 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -56.081 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -650.396739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.396739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.396739 (E_RNA) where: Base-Base interactions energy: -452.101 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.708 local terms energy: -197.587351 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -579.239665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.239665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239665 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -179.753 Base-Backbone interact. energy: 1.269 local terms energy: -195.883021 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -339.874460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.874460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.874460 (E_RNA) where: Base-Base interactions energy: -181.643 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.463 local terms energy: -157.767984 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -23.108 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: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -188.727273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.727273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.727273 (E_RNA) where: Base-Base interactions energy: -77.090 where: short stacking energy: -64.861 Base-Backbone interact. energy: 0.912 local terms energy: -112.549273 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: 8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -844.280602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.280602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.280602 (E_RNA) where: Base-Base interactions energy: -587.938 where: short stacking energy: -243.262 Base-Backbone interact. energy: 0.616 local terms energy: -256.959391 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -836.133659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.133659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.133659 (E_RNA) where: Base-Base interactions energy: -579.859 where: short stacking energy: -253.206 Base-Backbone interact. energy: -0.315 local terms energy: -255.960035 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -78.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -816.636169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.636169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.636169 (E_RNA) where: Base-Base interactions energy: -583.736 where: short stacking energy: -225.703 Base-Backbone interact. energy: -0.547 local terms energy: -232.353609 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -29.872 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -754.472881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.472881 (E_RNA) where: Base-Base interactions energy: -518.671 where: short stacking energy: -225.235 Base-Backbone interact. energy: 2.017 local terms energy: -237.819308 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -743.712130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.712130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.712130 (E_RNA) where: Base-Base interactions energy: -513.785 where: short stacking energy: -227.538 Base-Backbone interact. energy: -0.004 local terms energy: -229.923904 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -61.208 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -713.504528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.504528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.504528 (E_RNA) where: Base-Base interactions energy: -505.862 where: short stacking energy: -197.227 Base-Backbone interact. energy: -1.165 local terms energy: -206.476616 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -658.248724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.248724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.248724 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -194.440 Base-Backbone interact. energy: -0.765 local terms energy: -235.011740 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -546.700719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700719 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.588 local terms energy: -191.577261 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -25.764 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -355.219895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.219895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.219895 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -101.919 Base-Backbone interact. energy: -0.221 local terms energy: -146.874891 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -10.761 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: 370 Temperature: 1.350000 Total energy: -212.882007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.882007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.882007 (E_RNA) where: Base-Base interactions energy: -67.953 where: short stacking energy: -58.129 Base-Backbone interact. energy: -0.532 local terms energy: -144.397193 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: 2.524 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -837.531283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.531283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.531283 (E_RNA) where: Base-Base interactions energy: -584.420 where: short stacking energy: -237.823 Base-Backbone interact. energy: -1.017 local terms energy: -252.094338 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -66.047 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -840.786049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.786049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.786049 (E_RNA) where: Base-Base interactions energy: -585.839 where: short stacking energy: -251.310 Base-Backbone interact. energy: -0.279 local terms energy: -254.667964 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -819.698577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.698577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.698577 (E_RNA) where: Base-Base interactions energy: -583.619 where: short stacking energy: -236.315 Base-Backbone interact. energy: 2.505 local terms energy: -238.584483 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -33.858 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -757.555455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.555455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.555455 (E_RNA) where: Base-Base interactions energy: -520.934 where: short stacking energy: -224.937 Base-Backbone interact. energy: -0.959 local terms energy: -235.662485 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -730.644848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.644848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.644848 (E_RNA) where: Base-Base interactions energy: -505.786 where: short stacking energy: -206.831 Base-Backbone interact. energy: -0.403 local terms energy: -224.455710 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -731.343989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.343989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.343989 (E_RNA) where: Base-Base interactions energy: -517.974 where: short stacking energy: -203.538 Base-Backbone interact. energy: -0.992 local terms energy: -212.377964 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -665.104972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.104972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.104972 (E_RNA) where: Base-Base interactions energy: -452.890 where: short stacking energy: -178.350 Base-Backbone interact. energy: -1.615 local terms energy: -210.600647 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -541.311939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.311939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311939 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -139.143 Base-Backbone interact. energy: 0.434 local terms energy: -174.789666 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -368.178651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.178651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.178651 (E_RNA) where: Base-Base interactions energy: -200.541 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.822 local terms energy: -166.815625 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -223.981406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.981406 (E_RNA) where: Base-Base interactions energy: -80.140 where: short stacking energy: -59.909 Base-Backbone interact. energy: 2.102 local terms energy: -145.942843 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -4.790 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: 372 Temperature: 0.900000 Total energy: -845.230396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.230396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.230396 (E_RNA) where: Base-Base interactions energy: -587.451 where: short stacking energy: -238.048 Base-Backbone interact. energy: 0.240 local terms energy: -258.019108 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -828.171201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.171201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.171201 (E_RNA) where: Base-Base interactions energy: -573.281 where: short stacking energy: -249.811 Base-Backbone interact. energy: -0.776 local terms energy: -254.114507 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -790.584810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.584810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.584810 (E_RNA) where: Base-Base interactions energy: -560.539 where: short stacking energy: -215.129 Base-Backbone interact. energy: -2.500 local terms energy: -227.546465 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -760.408666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.408666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.408666 (E_RNA) where: Base-Base interactions energy: -517.878 where: short stacking energy: -231.666 Base-Backbone interact. energy: 2.370 local terms energy: -244.900601 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -736.779031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.779031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.779031 (E_RNA) where: Base-Base interactions energy: -511.234 where: short stacking energy: -221.842 Base-Backbone interact. energy: 2.307 local terms energy: -227.852006 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -55.861 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -739.011663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.011663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.011663 (E_RNA) where: Base-Base interactions energy: -523.813 where: short stacking energy: -205.806 Base-Backbone interact. energy: -0.930 local terms energy: -214.269148 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -58.021 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -683.523414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.523414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.523414 (E_RNA) where: Base-Base interactions energy: -468.611 where: short stacking energy: -205.860 Base-Backbone interact. energy: 0.395 local terms energy: -215.307272 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -56.563 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -549.085046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.085046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085046 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.747 local terms energy: -177.395141 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -39.911 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -395.990581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.990581 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -94.649 Base-Backbone interact. energy: -0.402 local terms energy: -170.094940 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -205.853613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.853613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.853613 (E_RNA) where: Base-Base interactions energy: -74.968 where: short stacking energy: -67.633 Base-Backbone interact. energy: 1.400 local terms energy: -132.285653 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -847.223122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.223122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.223122 (E_RNA) where: Base-Base interactions energy: -596.302 where: short stacking energy: -239.241 Base-Backbone interact. energy: 2.328 local terms energy: -253.249157 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -74.773 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -818.894025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.894025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.894025 (E_RNA) where: Base-Base interactions energy: -566.191 where: short stacking energy: -242.944 Base-Backbone interact. energy: -1.377 local terms energy: -251.326693 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -70.259 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -810.375203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.375203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.375203 (E_RNA) where: Base-Base interactions energy: -577.666 where: short stacking energy: -224.375 Base-Backbone interact. energy: 0.183 local terms energy: -232.892641 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -63.352 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -759.487342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.487342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.487342 (E_RNA) where: Base-Base interactions energy: -508.619 where: short stacking energy: -237.574 Base-Backbone interact. energy: 1.261 local terms energy: -252.129374 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -764.443421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.443421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.443421 (E_RNA) where: Base-Base interactions energy: -535.387 where: short stacking energy: -227.187 Base-Backbone interact. energy: -0.803 local terms energy: -228.253171 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -712.232168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.232168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.232168 (E_RNA) where: Base-Base interactions energy: -481.009 where: short stacking energy: -190.049 Base-Backbone interact. energy: -0.339 local terms energy: -230.883865 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -56.289 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -689.565663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.565663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.565663 (E_RNA) where: Base-Base interactions energy: -487.608 where: short stacking energy: -179.988 Base-Backbone interact. energy: 0.074 local terms energy: -202.032165 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -556.880232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.880232 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.306 local terms energy: -196.543008 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -389.417461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417461 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -94.488 Base-Backbone interact. energy: 2.818 local terms energy: -161.799439 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -19.973 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -209.554672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.554672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.554672 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -59.130 Base-Backbone interact. energy: -1.343 local terms energy: -142.537929 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -852.241059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.241059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.241059 (E_RNA) where: Base-Base interactions energy: -596.505 where: short stacking energy: -251.845 Base-Backbone interact. energy: -0.627 local terms energy: -255.109481 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -826.105852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.105852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.105852 (E_RNA) where: Base-Base interactions energy: -577.158 where: short stacking energy: -241.458 Base-Backbone interact. energy: 0.178 local terms energy: -249.125036 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -780.728707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.728707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.728707 (E_RNA) where: Base-Base interactions energy: -541.841 where: short stacking energy: -211.773 Base-Backbone interact. energy: -0.281 local terms energy: -238.606094 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -29.255 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -755.573685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.573685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.573685 (E_RNA) where: Base-Base interactions energy: -516.689 where: short stacking energy: -236.349 Base-Backbone interact. energy: -0.696 local terms energy: -238.188797 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -739.973337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.973337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.973337 (E_RNA) where: Base-Base interactions energy: -514.487 where: short stacking energy: -227.172 Base-Backbone interact. energy: 1.044 local terms energy: -226.530194 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -64.174 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -704.417024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.417024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.417024 (E_RNA) where: Base-Base interactions energy: -486.749 where: short stacking energy: -218.552 Base-Backbone interact. energy: -0.859 local terms energy: -216.809228 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -700.736383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.736383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.736383 (E_RNA) where: Base-Base interactions energy: -475.524 where: short stacking energy: -191.851 Base-Backbone interact. energy: 2.991 local terms energy: -228.204068 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -50.409 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: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -550.138128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.138128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138128 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.310 local terms energy: -189.885017 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -365.605144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.605144 (E_RNA) where: Base-Base interactions energy: -204.403 where: short stacking energy: -104.421 Base-Backbone interact. energy: -0.747 local terms energy: -160.455400 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -17.489 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -206.601984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.601984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.601984 (E_RNA) where: Base-Base interactions energy: -76.119 where: short stacking energy: -61.029 Base-Backbone interact. energy: 0.408 local terms energy: -130.891398 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: 2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -855.442280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.442280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.442280 (E_RNA) where: Base-Base interactions energy: -609.444 where: short stacking energy: -250.402 Base-Backbone interact. energy: -1.574 local terms energy: -244.424253 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -71.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -832.046027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.046027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.046027 (E_RNA) where: Base-Base interactions energy: -577.951 where: short stacking energy: -234.671 Base-Backbone interact. energy: -0.406 local terms energy: -253.688597 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -783.196571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.196571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.196571 (E_RNA) where: Base-Base interactions energy: -565.259 where: short stacking energy: -228.968 Base-Backbone interact. energy: -2.001 local terms energy: -215.936436 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -63.135 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -764.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.693970 (E_RNA) where: Base-Base interactions energy: -526.900 where: short stacking energy: -238.032 Base-Backbone interact. energy: -0.878 local terms energy: -236.915838 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -31.280 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -750.462633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.462633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.462633 (E_RNA) where: Base-Base interactions energy: -523.721 where: short stacking energy: -224.953 Base-Backbone interact. energy: -0.013 local terms energy: -226.728125 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -61.262 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -684.191414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.191414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.191414 (E_RNA) where: Base-Base interactions energy: -475.870 where: short stacking energy: -208.923 Base-Backbone interact. energy: 1.199 local terms energy: -209.520243 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -702.930958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.930958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.930958 (E_RNA) where: Base-Base interactions energy: -486.244 where: short stacking energy: -194.590 Base-Backbone interact. energy: -0.632 local terms energy: -216.055464 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -54.895 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -569.434655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434655 (E_RNA) where: Base-Base interactions energy: -364.466 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.535 local terms energy: -204.433824 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -40.835 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -385.738731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.738731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.738731 (E_RNA) where: Base-Base interactions energy: -228.525 where: short stacking energy: -110.948 Base-Backbone interact. energy: -0.694 local terms energy: -156.520097 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -216.669113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.669113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.669113 (E_RNA) where: Base-Base interactions energy: -84.797 where: short stacking energy: -58.598 Base-Backbone interact. energy: 1.055 local terms energy: -132.927582 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: 1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -847.334516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.334516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.334516 (E_RNA) where: Base-Base interactions energy: -606.979 where: short stacking energy: -240.756 Base-Backbone interact. energy: -0.129 local terms energy: -240.226372 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -821.318842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.318842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.318842 (E_RNA) where: Base-Base interactions energy: -568.793 where: short stacking energy: -236.310 Base-Backbone interact. energy: -0.244 local terms energy: -252.281865 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -770.586920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.586920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.586920 (E_RNA) where: Base-Base interactions energy: -526.205 where: short stacking energy: -231.496 Base-Backbone interact. energy: -0.247 local terms energy: -244.134474 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -746.649601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.649601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.649601 (E_RNA) where: Base-Base interactions energy: -518.951 where: short stacking energy: -202.347 Base-Backbone interact. energy: -0.588 local terms energy: -227.110471 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -55.997 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -756.729770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.729770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.729770 (E_RNA) where: Base-Base interactions energy: -518.257 where: short stacking energy: -225.779 Base-Backbone interact. energy: -1.435 local terms energy: -237.037838 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -722.344798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.344798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.344798 (E_RNA) where: Base-Base interactions energy: -486.667 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.594 local terms energy: -235.083816 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -693.060253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.060253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.060253 (E_RNA) where: Base-Base interactions energy: -482.368 where: short stacking energy: -184.445 Base-Backbone interact. energy: -1.677 local terms energy: -209.015980 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -576.695761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695761 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -178.571 Base-Backbone interact. energy: -0.806 local terms energy: -180.481808 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -44.162 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -474.810862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.810862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.810862 (E_RNA) where: Base-Base interactions energy: -315.819 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.256 local terms energy: -158.735736 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -31.749 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -205.360740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.360740 (E_RNA) where: Base-Base interactions energy: -80.188 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.589 local terms energy: -124.583854 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: 4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -852.266185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.266185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.266185 (E_RNA) where: Base-Base interactions energy: -609.984 where: short stacking energy: -247.149 Base-Backbone interact. energy: -0.635 local terms energy: -241.647865 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -70.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -828.989436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.989436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.989436 (E_RNA) where: Base-Base interactions energy: -572.164 where: short stacking energy: -232.269 Base-Backbone interact. energy: 0.755 local terms energy: -257.580011 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -70.757 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -774.877722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.877722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.877722 (E_RNA) where: Base-Base interactions energy: -537.513 where: short stacking energy: -235.660 Base-Backbone interact. energy: -0.348 local terms energy: -237.016448 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -66.131 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -766.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.284588 (E_RNA) where: Base-Base interactions energy: -550.742 where: short stacking energy: -209.638 Base-Backbone interact. energy: -0.402 local terms energy: -215.140517 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -737.256996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.256996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.256996 (E_RNA) where: Base-Base interactions energy: -514.324 where: short stacking energy: -220.081 Base-Backbone interact. energy: -0.874 local terms energy: -222.059081 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -705.622493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.622493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.622493 (E_RNA) where: Base-Base interactions energy: -487.515 where: short stacking energy: -207.303 Base-Backbone interact. energy: -0.815 local terms energy: -217.292365 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -705.199318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.199318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.199318 (E_RNA) where: Base-Base interactions energy: -500.876 where: short stacking energy: -198.734 Base-Backbone interact. energy: 0.455 local terms energy: -204.778434 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -48.504 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -552.395088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395088 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.397 local terms energy: -179.006944 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -27.311 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -482.303254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.303254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.303254 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.384 local terms energy: -151.692810 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -219.605850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.605850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.605850 (E_RNA) where: Base-Base interactions energy: -73.304 where: short stacking energy: -62.137 Base-Backbone interact. energy: -0.341 local terms energy: -145.961242 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -862.512574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.512574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.512574 (E_RNA) where: Base-Base interactions energy: -608.823 where: short stacking energy: -243.054 Base-Backbone interact. energy: -0.749 local terms energy: -252.940499 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -70.952 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -811.712064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.712064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.712064 (E_RNA) where: Base-Base interactions energy: -569.096 where: short stacking energy: -233.007 Base-Backbone interact. energy: -0.595 local terms energy: -242.021336 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -788.494429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.494429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.494429 (E_RNA) where: Base-Base interactions energy: -542.322 where: short stacking energy: -232.497 Base-Backbone interact. energy: 4.629 local terms energy: -250.801014 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -763.580016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.580016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.580016 (E_RNA) where: Base-Base interactions energy: -551.667 where: short stacking energy: -209.126 Base-Backbone interact. energy: -0.755 local terms energy: -211.158200 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -743.092292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.092292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.092292 (E_RNA) where: Base-Base interactions energy: -514.279 where: short stacking energy: -228.889 Base-Backbone interact. energy: -0.653 local terms energy: -228.160580 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -693.923515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.923515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.923515 (E_RNA) where: Base-Base interactions energy: -476.803 where: short stacking energy: -211.128 Base-Backbone interact. energy: 0.140 local terms energy: -217.260563 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -60.796 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -703.768488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.768488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.768488 (E_RNA) where: Base-Base interactions energy: -498.333 where: short stacking energy: -203.708 Base-Backbone interact. energy: 0.089 local terms energy: -205.524684 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -51.945 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -564.399990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399990 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.198 local terms energy: -187.399325 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -493.356274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.356274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.356274 (E_RNA) where: Base-Base interactions energy: -319.378 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.578 local terms energy: -173.401096 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -198.009183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.009183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.009183 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -50.496 Base-Backbone interact. energy: 0.270 local terms energy: -138.206630 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -850.600476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.600476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.600476 (E_RNA) where: Base-Base interactions energy: -614.050 where: short stacking energy: -248.791 Base-Backbone interact. energy: 1.607 local terms energy: -238.158377 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -817.609632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.609632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.609632 (E_RNA) where: Base-Base interactions energy: -574.887 where: short stacking energy: -238.080 Base-Backbone interact. energy: -1.255 local terms energy: -241.467420 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -69.957 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -807.286004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.286004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.286004 (E_RNA) where: Base-Base interactions energy: -556.260 where: short stacking energy: -231.632 Base-Backbone interact. energy: -0.087 local terms energy: -250.939045 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -73.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -755.584815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.584815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.584815 (E_RNA) where: Base-Base interactions energy: -529.456 where: short stacking energy: -209.951 Base-Backbone interact. energy: -0.819 local terms energy: -225.310198 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -751.202652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.202652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.202652 (E_RNA) where: Base-Base interactions energy: -520.643 where: short stacking energy: -240.370 Base-Backbone interact. energy: 0.159 local terms energy: -230.718607 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -65.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -701.457057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.457057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.457057 (E_RNA) where: Base-Base interactions energy: -486.348 where: short stacking energy: -221.572 Base-Backbone interact. energy: -0.151 local terms energy: -214.958435 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -710.729278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.729278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.729278 (E_RNA) where: Base-Base interactions energy: -489.487 where: short stacking energy: -193.026 Base-Backbone interact. energy: 0.927 local terms energy: -222.169754 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -54.292 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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -503.346428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.346428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.346428 (E_RNA) where: Base-Base interactions energy: -339.717 where: short stacking energy: -146.880 Base-Backbone interact. energy: -1.289 local terms energy: -162.340395 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -508.105941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.105941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105941 (E_RNA) where: Base-Base interactions energy: -327.195 where: short stacking energy: -144.472 Base-Backbone interact. energy: 0.590 local terms energy: -181.501355 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -38.741 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -227.641477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.641477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.641477 (E_RNA) where: Base-Base interactions energy: -109.947 where: short stacking energy: -78.339 Base-Backbone interact. energy: 6.147 local terms energy: -123.841697 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -848.440919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.440919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.440919 (E_RNA) where: Base-Base interactions energy: -615.712 where: short stacking energy: -250.940 Base-Backbone interact. energy: -0.628 local terms energy: -232.100801 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -830.327080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.327080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.327080 (E_RNA) where: Base-Base interactions energy: -576.522 where: short stacking energy: -235.420 Base-Backbone interact. energy: -1.252 local terms energy: -252.553583 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -73.600 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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -809.743232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.743232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.743232 (E_RNA) where: Base-Base interactions energy: -565.577 where: short stacking energy: -239.625 Base-Backbone interact. energy: -2.026 local terms energy: -242.140623 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -776.780049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.780049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.780049 (E_RNA) where: Base-Base interactions energy: -558.678 where: short stacking energy: -209.687 Base-Backbone interact. energy: 1.300 local terms energy: -219.401908 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -727.064009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.064009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.064009 (E_RNA) where: Base-Base interactions energy: -501.211 where: short stacking energy: -221.089 Base-Backbone interact. energy: -0.851 local terms energy: -225.001821 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -61.370 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -676.069393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.069393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.069393 (E_RNA) where: Base-Base interactions energy: -454.001 where: short stacking energy: -192.618 Base-Backbone interact. energy: -0.239 local terms energy: -221.829477 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -60.822 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -701.164767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.164767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.164767 (E_RNA) where: Base-Base interactions energy: -499.760 where: short stacking energy: -195.439 Base-Backbone interact. energy: -0.455 local terms energy: -200.949725 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -49.147 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -518.481062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.481062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481062 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -157.980 Base-Backbone interact. energy: 0.849 local terms energy: -179.640101 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -38.759 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -497.561530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.561530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.561530 (E_RNA) where: Base-Base interactions energy: -327.578 where: short stacking energy: -141.460 Base-Backbone interact. energy: 0.009 local terms energy: -169.991955 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -242.014778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.014778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.014778 (E_RNA) where: Base-Base interactions energy: -119.989 where: short stacking energy: -70.171 Base-Backbone interact. energy: -0.265 local terms energy: -121.761190 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: 8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -851.748231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.748231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.748231 (E_RNA) where: Base-Base interactions energy: -617.534 where: short stacking energy: -242.334 Base-Backbone interact. energy: -1.023 local terms energy: -233.191733 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -66.722 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -826.248540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.248540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.248540 (E_RNA) where: Base-Base interactions energy: -573.397 where: short stacking energy: -230.657 Base-Backbone interact. energy: 3.562 local terms energy: -256.413289 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -64.833 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: 381 Temperature: 1.000000 Total energy: -818.078800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.078800 (E_RNA) where: Base-Base interactions energy: -585.529 where: short stacking energy: -249.175 Base-Backbone interact. energy: 0.057 local terms energy: -232.607028 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -738.467750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.467750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.467750 (E_RNA) where: Base-Base interactions energy: -521.842 where: short stacking energy: -227.374 Base-Backbone interact. energy: 0.097 local terms energy: -216.722961 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -63.388 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -739.213142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.213142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.213142 (E_RNA) where: Base-Base interactions energy: -520.248 where: short stacking energy: -209.011 Base-Backbone interact. energy: -0.167 local terms energy: -218.798648 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -52.539 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -711.763684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.763684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.763684 (E_RNA) where: Base-Base interactions energy: -484.672 where: short stacking energy: -220.328 Base-Backbone interact. energy: -0.732 local terms energy: -226.359511 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -680.561334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.561334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.561334 (E_RNA) where: Base-Base interactions energy: -478.979 where: short stacking energy: -211.467 Base-Backbone interact. energy: -1.244 local terms energy: -200.338870 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -513.698440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698440 (E_RNA) where: Base-Base interactions energy: -333.252 where: short stacking energy: -155.204 Base-Backbone interact. energy: 0.150 local terms energy: -180.597186 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -460.275993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.275993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.275993 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.974 local terms energy: -158.180211 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -28.918 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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -236.254706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.254706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.254706 (E_RNA) where: Base-Base interactions energy: -98.430 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.914 local terms energy: -136.911047 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -855.919889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.919889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.919889 (E_RNA) where: Base-Base interactions energy: -607.026 where: short stacking energy: -237.747 Base-Backbone interact. energy: -2.317 local terms energy: -246.576598 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -66.941 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -831.582759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.582759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.582759 (E_RNA) where: Base-Base interactions energy: -585.763 where: short stacking energy: -233.832 Base-Backbone interact. energy: -0.727 local terms energy: -245.092864 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -792.090485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.090485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.090485 (E_RNA) where: Base-Base interactions energy: -560.796 where: short stacking energy: -242.039 Base-Backbone interact. energy: -0.555 local terms energy: -230.739698 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -767.587253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.587253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.587253 (E_RNA) where: Base-Base interactions energy: -528.072 where: short stacking energy: -226.041 Base-Backbone interact. energy: -0.756 local terms energy: -238.758698 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -65.008 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -748.158267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.158267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.158267 (E_RNA) where: Base-Base interactions energy: -538.172 where: short stacking energy: -209.447 Base-Backbone interact. energy: 1.520 local terms energy: -211.506281 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -53.015 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -727.701905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.701905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.701905 (E_RNA) where: Base-Base interactions energy: -507.138 where: short stacking energy: -208.740 Base-Backbone interact. energy: -0.214 local terms energy: -220.350083 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -673.985456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.985456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.985456 (E_RNA) where: Base-Base interactions energy: -464.511 where: short stacking energy: -197.688 Base-Backbone interact. energy: -1.219 local terms energy: -208.254843 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -58.645 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -511.384368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.384368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.384368 (E_RNA) where: Base-Base interactions energy: -327.040 where: short stacking energy: -148.012 Base-Backbone interact. energy: -1.295 local terms energy: -183.050075 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -34.727 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -436.975162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.975162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.975162 (E_RNA) where: Base-Base interactions energy: -280.953 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.161 local terms energy: -155.860278 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -205.779242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.779242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.779242 (E_RNA) where: Base-Base interactions energy: -72.941 where: short stacking energy: -56.349 Base-Backbone interact. energy: 0.623 local terms energy: -133.460730 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: 2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -871.662672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.662672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.662672 (E_RNA) where: Base-Base interactions energy: -611.136 where: short stacking energy: -267.103 Base-Backbone interact. energy: -0.360 local terms energy: -260.166811 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -811.540373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.540373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.540373 (E_RNA) where: Base-Base interactions energy: -569.354 where: short stacking energy: -234.645 Base-Backbone interact. energy: 1.275 local terms energy: -243.462006 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -71.096 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -792.385371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.385371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.385371 (E_RNA) where: Base-Base interactions energy: -564.418 where: short stacking energy: -224.932 Base-Backbone interact. energy: -2.840 local terms energy: -225.127479 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -752.177868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.177868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.177868 (E_RNA) where: Base-Base interactions energy: -523.502 where: short stacking energy: -227.405 Base-Backbone interact. energy: -0.254 local terms energy: -228.422585 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -769.854907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.854907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854907 (E_RNA) where: Base-Base interactions energy: -545.902 where: short stacking energy: -225.191 Base-Backbone interact. energy: -2.552 local terms energy: -221.400130 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -61.490 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -722.470924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.470924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.470924 (E_RNA) where: Base-Base interactions energy: -514.758 where: short stacking energy: -208.654 Base-Backbone interact. energy: -0.043 local terms energy: -207.669961 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -675.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.073775 (E_RNA) where: Base-Base interactions energy: -466.076 where: short stacking energy: -204.055 Base-Backbone interact. energy: -0.562 local terms energy: -208.435500 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -31.400 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -577.744264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.744264 (E_RNA) where: Base-Base interactions energy: -376.533 where: short stacking energy: -164.746 Base-Backbone interact. energy: 1.619 local terms energy: -202.830059 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -427.872470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.872470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.872470 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.657 local terms energy: -171.301248 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -211.668957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.668957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.668957 (E_RNA) where: Base-Base interactions energy: -79.531 where: short stacking energy: -72.622 Base-Backbone interact. energy: 1.202 local terms energy: -133.339987 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: 4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -860.208110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.208110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.208110 (E_RNA) where: Base-Base interactions energy: -617.137 where: short stacking energy: -259.308 Base-Backbone interact. energy: 2.897 local terms energy: -245.968415 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -806.601816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.601816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.601816 (E_RNA) where: Base-Base interactions energy: -568.075 where: short stacking energy: -229.535 Base-Backbone interact. energy: -0.950 local terms energy: -237.577527 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -68.192 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -827.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.265667 (E_RNA) where: Base-Base interactions energy: -576.889 where: short stacking energy: -229.989 Base-Backbone interact. energy: -1.147 local terms energy: -249.229992 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -750.096329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.096329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.096329 (E_RNA) where: Base-Base interactions energy: -516.325 where: short stacking energy: -222.255 Base-Backbone interact. energy: -1.818 local terms energy: -231.953698 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -730.991067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.991067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.991067 (E_RNA) where: Base-Base interactions energy: -499.276 where: short stacking energy: -194.013 Base-Backbone interact. energy: 1.945 local terms energy: -233.660598 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -752.689165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.689165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.689165 (E_RNA) where: Base-Base interactions energy: -527.919 where: short stacking energy: -218.366 Base-Backbone interact. energy: -1.176 local terms energy: -223.594243 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -675.128852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.128852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.128852 (E_RNA) where: Base-Base interactions energy: -451.072 where: short stacking energy: -189.883 Base-Backbone interact. energy: -0.084 local terms energy: -223.973507 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -56.787 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -566.917220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.917220 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -172.296 Base-Backbone interact. energy: -1.196 local terms energy: -185.141123 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -436.875144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.875144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.875144 (E_RNA) where: Base-Base interactions energy: -273.084 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.196 local terms energy: -163.595502 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -25.179 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -208.994828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.994828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.994828 (E_RNA) where: Base-Base interactions energy: -70.603 where: short stacking energy: -57.171 Base-Backbone interact. energy: 2.009 local terms energy: -140.400691 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: 5.304 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -860.934494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.934494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.934494 (E_RNA) where: Base-Base interactions energy: -601.564 where: short stacking energy: -253.402 Base-Backbone interact. energy: 4.191 local terms energy: -263.561470 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -831.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.427286 (E_RNA) where: Base-Base interactions energy: -589.056 where: short stacking energy: -228.353 Base-Backbone interact. energy: -1.577 local terms energy: -240.794306 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -69.785 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -802.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.830461 (E_RNA) where: Base-Base interactions energy: -556.337 where: short stacking energy: -237.460 Base-Backbone interact. energy: -0.350 local terms energy: -246.142981 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -41.770 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -754.363449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.363449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.363449 (E_RNA) where: Base-Base interactions energy: -518.504 where: short stacking energy: -226.642 Base-Backbone interact. energy: -0.929 local terms energy: -234.931013 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -64.717 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -738.630143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.630143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.630143 (E_RNA) where: Base-Base interactions energy: -535.251 where: short stacking energy: -226.950 Base-Backbone interact. energy: -0.300 local terms energy: -203.079050 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -60.455 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -687.202393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.202393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.202393 (E_RNA) where: Base-Base interactions energy: -463.985 where: short stacking energy: -211.998 Base-Backbone interact. energy: -0.145 local terms energy: -223.072969 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -59.989 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: 385 Temperature: 1.200000 Total energy: -697.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.212024 (E_RNA) where: Base-Base interactions energy: -487.215 where: short stacking energy: -194.364 Base-Backbone interact. energy: -0.916 local terms energy: -209.081453 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -526.330589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.330589 (E_RNA) where: Base-Base interactions energy: -341.602 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.608 local terms energy: -184.120189 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -409.722395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.722395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.722395 (E_RNA) where: Base-Base interactions energy: -269.257 where: short stacking energy: -115.185 Base-Backbone interact. energy: -1.070 local terms energy: -139.395049 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -204.417737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.417737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417737 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -55.436 Base-Backbone interact. energy: 0.020 local terms energy: -131.783707 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -843.837016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.837016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.837016 (E_RNA) where: Base-Base interactions energy: -581.869 where: short stacking energy: -245.796 Base-Backbone interact. energy: 1.626 local terms energy: -263.593882 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -76.089 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: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -834.765416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.765416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.765416 (E_RNA) where: Base-Base interactions energy: -576.858 where: short stacking energy: -238.663 Base-Backbone interact. energy: -0.569 local terms energy: -257.338409 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -808.412863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.412863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.412863 (E_RNA) where: Base-Base interactions energy: -559.473 where: short stacking energy: -242.286 Base-Backbone interact. energy: 0.568 local terms energy: -249.507685 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -73.979 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -762.111941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.111941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.111941 (E_RNA) where: Base-Base interactions energy: -526.041 where: short stacking energy: -239.617 Base-Backbone interact. energy: -0.114 local terms energy: -235.957501 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -752.018119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.018119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.018119 (E_RNA) where: Base-Base interactions energy: -527.141 where: short stacking energy: -226.553 Base-Backbone interact. energy: -0.605 local terms energy: -224.272240 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -693.232609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.232609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.232609 (E_RNA) where: Base-Base interactions energy: -472.996 where: short stacking energy: -202.112 Base-Backbone interact. energy: -0.235 local terms energy: -220.002206 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -55.343 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -696.153725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.153725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.153725 (E_RNA) where: Base-Base interactions energy: -503.304 where: short stacking energy: -207.066 Base-Backbone interact. energy: -0.442 local terms energy: -192.407905 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -563.181566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.181566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181566 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -157.480 Base-Backbone interact. energy: -2.536 local terms energy: -180.540727 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -30.005 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -406.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.297244 (E_RNA) where: Base-Base interactions energy: -245.927 where: short stacking energy: -117.834 Base-Backbone interact. energy: 0.854 local terms energy: -161.224721 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -205.826613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.826613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.826613 (E_RNA) where: Base-Base interactions energy: -79.568 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.319 local terms energy: -125.939468 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: 5.980 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -874.928568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.928568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.928568 (E_RNA) where: Base-Base interactions energy: -597.332 where: short stacking energy: -240.885 Base-Backbone interact. energy: -1.741 local terms energy: -275.855336 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -835.696648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.696648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.696648 (E_RNA) where: Base-Base interactions energy: -599.875 where: short stacking energy: -257.772 Base-Backbone interact. energy: 5.168 local terms energy: -240.989303 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -75.552 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -810.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.138435 (E_RNA) where: Base-Base interactions energy: -563.187 where: short stacking energy: -244.976 Base-Backbone interact. energy: -1.301 local terms energy: -245.649529 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -77.519 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -785.888780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.888780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.888780 (E_RNA) where: Base-Base interactions energy: -545.699 where: short stacking energy: -234.679 Base-Backbone interact. energy: -2.426 local terms energy: -237.763815 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -751.015278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.015278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.015278 (E_RNA) where: Base-Base interactions energy: -516.201 where: short stacking energy: -214.122 Base-Backbone interact. energy: 1.198 local terms energy: -236.011967 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -702.709819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.709819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.709819 (E_RNA) where: Base-Base interactions energy: -493.463 where: short stacking energy: -203.297 Base-Backbone interact. energy: -0.950 local terms energy: -208.296110 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -48.740 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -684.349293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.349293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.349293 (E_RNA) where: Base-Base interactions energy: -477.430 where: short stacking energy: -204.035 Base-Backbone interact. energy: 0.058 local terms energy: -206.978097 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -539.071470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071470 (E_RNA) where: Base-Base interactions energy: -356.096 where: short stacking energy: -173.634 Base-Backbone interact. energy: 2.558 local terms energy: -185.533071 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -422.805486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.805486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.805486 (E_RNA) where: Base-Base interactions energy: -266.020 where: short stacking energy: -114.775 Base-Backbone interact. energy: 2.480 local terms energy: -159.265581 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -240.853868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.853868 (E_RNA) where: Base-Base interactions energy: -120.700 where: short stacking energy: -65.138 Base-Backbone interact. energy: 0.052 local terms energy: -120.206418 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -859.373460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.373460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.373460 (E_RNA) where: Base-Base interactions energy: -595.992 where: short stacking energy: -255.340 Base-Backbone interact. energy: -0.137 local terms energy: -263.244456 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -71.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -826.534637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.534637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.534637 (E_RNA) where: Base-Base interactions energy: -571.153 where: short stacking energy: -238.891 Base-Backbone interact. energy: -0.668 local terms energy: -254.713734 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -820.263117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.263117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.263117 (E_RNA) where: Base-Base interactions energy: -574.563 where: short stacking energy: -246.345 Base-Backbone interact. energy: 2.265 local terms energy: -247.965700 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -79.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -783.548959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.548959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.548959 (E_RNA) where: Base-Base interactions energy: -543.796 where: short stacking energy: -230.683 Base-Backbone interact. energy: -0.213 local terms energy: -239.539809 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -72.681 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -737.105480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.105480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.105480 (E_RNA) where: Base-Base interactions energy: -510.588 where: short stacking energy: -226.173 Base-Backbone interact. energy: 0.417 local terms energy: -226.934374 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -684.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.361835 (E_RNA) where: Base-Base interactions energy: -483.845 where: short stacking energy: -205.509 Base-Backbone interact. energy: -0.407 local terms energy: -200.109322 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -652.685896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.685896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.685896 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -181.724 Base-Backbone interact. energy: 0.888 local terms energy: -208.760806 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -47.450 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -553.286753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.286753 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.757 local terms energy: -185.196490 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -40.347 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: 388 Temperature: 1.300000 Total energy: -492.650183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.650183 (E_RNA) where: Base-Base interactions energy: -310.793 where: short stacking energy: -137.132 Base-Backbone interact. energy: 0.754 local terms energy: -182.611276 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -224.675432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.675432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.675432 (E_RNA) where: Base-Base interactions energy: -105.705 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.959 local terms energy: -118.011336 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: 0.836 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -851.277821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.277821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.277821 (E_RNA) where: Base-Base interactions energy: -592.570 where: short stacking energy: -251.423 Base-Backbone interact. energy: -2.853 local terms energy: -255.854942 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -71.610 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -840.431344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.431344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.431344 (E_RNA) where: Base-Base interactions energy: -592.729 where: short stacking energy: -254.546 Base-Backbone interact. energy: -0.523 local terms energy: -247.179282 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -813.411019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.411019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.411019 (E_RNA) where: Base-Base interactions energy: -567.867 where: short stacking energy: -242.019 Base-Backbone interact. energy: -1.158 local terms energy: -244.386637 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -78.675 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -791.761460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.761460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.761460 (E_RNA) where: Base-Base interactions energy: -563.124 where: short stacking energy: -247.197 Base-Backbone interact. energy: 0.897 local terms energy: -229.534387 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -743.803085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.803085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.803085 (E_RNA) where: Base-Base interactions energy: -500.186 where: short stacking energy: -223.118 Base-Backbone interact. energy: -0.826 local terms energy: -242.791554 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -66.857 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -742.396253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.396253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.396253 (E_RNA) where: Base-Base interactions energy: -525.422 where: short stacking energy: -203.799 Base-Backbone interact. energy: -1.270 local terms energy: -215.704032 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -684.917952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.917952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.917952 (E_RNA) where: Base-Base interactions energy: -461.958 where: short stacking energy: -210.579 Base-Backbone interact. energy: -0.336 local terms energy: -222.624030 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -537.815886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.815886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.815886 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -143.192 Base-Backbone interact. energy: -1.196 local terms energy: -182.029805 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -39.589 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -460.403004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.403004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.403004 (E_RNA) where: Base-Base interactions energy: -291.791 where: short stacking energy: -121.152 Base-Backbone interact. energy: 0.100 local terms energy: -168.712168 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -196.284327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.284327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.284327 (E_RNA) where: Base-Base interactions energy: -81.779 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.465 local terms energy: -114.040902 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -833.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.381494 (E_RNA) where: Base-Base interactions energy: -583.272 where: short stacking energy: -243.586 Base-Backbone interact. energy: -0.442 local terms energy: -249.667748 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -70.254 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: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -831.798574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.798574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.798574 (E_RNA) where: Base-Base interactions energy: -579.925 where: short stacking energy: -245.840 Base-Backbone interact. energy: -1.057 local terms energy: -250.816338 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -76.607 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -814.034862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.034862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.034862 (E_RNA) where: Base-Base interactions energy: -566.538 where: short stacking energy: -226.011 Base-Backbone interact. energy: -0.548 local terms energy: -246.949777 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -763.669125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.669125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.669125 (E_RNA) where: Base-Base interactions energy: -537.460 where: short stacking energy: -229.925 Base-Backbone interact. energy: 0.523 local terms energy: -226.732271 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -60.479 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -729.651609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.651609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.651609 (E_RNA) where: Base-Base interactions energy: -506.060 where: short stacking energy: -206.336 Base-Backbone interact. energy: -0.279 local terms energy: -223.312447 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -722.489120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.489120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.489120 (E_RNA) where: Base-Base interactions energy: -507.176 where: short stacking energy: -212.346 Base-Backbone interact. energy: 5.538 local terms energy: -220.851126 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -670.032849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.032849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.032849 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -199.241 Base-Backbone interact. energy: -0.847 local terms energy: -220.148961 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -527.800372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.800372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.800372 (E_RNA) where: Base-Base interactions energy: -325.108 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.769 local terms energy: -201.923554 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -41.273 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -481.026238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.026238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026238 (E_RNA) where: Base-Base interactions energy: -315.703 where: short stacking energy: -140.320 Base-Backbone interact. energy: -1.491 local terms energy: -163.831698 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -214.991544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.991544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.991544 (E_RNA) where: Base-Base interactions energy: -75.903 where: short stacking energy: -70.056 Base-Backbone interact. energy: -1.321 local terms energy: -137.767666 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -8.675 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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -862.937991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.937991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.937991 (E_RNA) where: Base-Base interactions energy: -598.424 where: short stacking energy: -249.020 Base-Backbone interact. energy: -0.274 local terms energy: -264.240039 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -75.461 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: 391 Temperature: 0.950000 Total energy: -833.221852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.221852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.221852 (E_RNA) where: Base-Base interactions energy: -582.000 where: short stacking energy: -248.370 Base-Backbone interact. energy: -1.161 local terms energy: -250.061193 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -73.757 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -807.645027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.645027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.645027 (E_RNA) where: Base-Base interactions energy: -555.523 where: short stacking energy: -246.536 Base-Backbone interact. energy: -0.413 local terms energy: -251.709099 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -73.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -753.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.232244 (E_RNA) where: Base-Base interactions energy: -530.816 where: short stacking energy: -216.368 Base-Backbone interact. energy: -0.827 local terms energy: -221.589892 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -752.348740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.348740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.348740 (E_RNA) where: Base-Base interactions energy: -523.414 where: short stacking energy: -214.758 Base-Backbone interact. energy: -0.912 local terms energy: -228.022776 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -60.526 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -712.002860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.002860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.002860 (E_RNA) where: Base-Base interactions energy: -509.632 where: short stacking energy: -203.625 Base-Backbone interact. energy: -0.068 local terms energy: -202.302955 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -56.554 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -696.801718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.801718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.801718 (E_RNA) where: Base-Base interactions energy: -473.680 where: short stacking energy: -212.186 Base-Backbone interact. energy: -0.320 local terms energy: -222.801694 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -33.995 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -522.740919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.740919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.740919 (E_RNA) where: Base-Base interactions energy: -349.606 where: short stacking energy: -148.845 Base-Backbone interact. energy: -1.417 local terms energy: -171.717779 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -440.979740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.979740 (E_RNA) where: Base-Base interactions energy: -269.239 where: short stacking energy: -121.519 Base-Backbone interact. energy: -1.469 local terms energy: -170.272588 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -207.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.686461 (E_RNA) where: Base-Base interactions energy: -57.148 where: short stacking energy: -46.082 Base-Backbone interact. energy: -0.616 local terms energy: -149.922338 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -863.825610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.825610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.825610 (E_RNA) where: Base-Base interactions energy: -598.589 where: short stacking energy: -254.364 Base-Backbone interact. energy: -0.542 local terms energy: -264.693975 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -78.080 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -830.179466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.179466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.179466 (E_RNA) where: Base-Base interactions energy: -578.312 where: short stacking energy: -246.545 Base-Backbone interact. energy: -0.022 local terms energy: -251.845344 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -70.414 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -805.221777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.221777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.221777 (E_RNA) where: Base-Base interactions energy: -559.324 where: short stacking energy: -260.326 Base-Backbone interact. energy: -0.640 local terms energy: -245.257749 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -72.996 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -773.140780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.140780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.140780 (E_RNA) where: Base-Base interactions energy: -533.908 where: short stacking energy: -225.021 Base-Backbone interact. energy: -1.091 local terms energy: -238.141402 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -34.188 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -736.213571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.213571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.213571 (E_RNA) where: Base-Base interactions energy: -519.950 where: short stacking energy: -207.236 Base-Backbone interact. energy: -0.034 local terms energy: -216.229467 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -60.406 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -741.901673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.901673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.901673 (E_RNA) where: Base-Base interactions energy: -508.474 where: short stacking energy: -207.712 Base-Backbone interact. energy: -0.790 local terms energy: -232.637654 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -702.278808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.278808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.278808 (E_RNA) where: Base-Base interactions energy: -500.627 where: short stacking energy: -198.195 Base-Backbone interact. energy: 0.234 local terms energy: -201.885575 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -528.744379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744379 (E_RNA) where: Base-Base interactions energy: -350.012 where: short stacking energy: -147.879 Base-Backbone interact. energy: -1.779 local terms energy: -176.953575 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -468.723329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723329 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.960 local terms energy: -185.422917 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -199.085790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.085790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.085790 (E_RNA) where: Base-Base interactions energy: -81.112 where: short stacking energy: -80.278 Base-Backbone interact. energy: -0.948 local terms energy: -117.025403 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: 5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -861.966223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.966223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.966223 (E_RNA) where: Base-Base interactions energy: -594.673 where: short stacking energy: -247.880 Base-Backbone interact. energy: -1.304 local terms energy: -265.989190 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -81.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -830.246165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.246165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.246165 (E_RNA) where: Base-Base interactions energy: -597.035 where: short stacking energy: -250.584 Base-Backbone interact. energy: -1.183 local terms energy: -232.028928 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -797.460714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.460714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.460714 (E_RNA) where: Base-Base interactions energy: -543.665 where: short stacking energy: -239.186 Base-Backbone interact. energy: -0.454 local terms energy: -253.342176 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -779.513018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.513018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.513018 (E_RNA) where: Base-Base interactions energy: -538.309 where: short stacking energy: -218.487 Base-Backbone interact. energy: -0.172 local terms energy: -241.031840 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -61.759 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -753.405718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.405718 (E_RNA) where: Base-Base interactions energy: -528.310 where: short stacking energy: -197.348 Base-Backbone interact. energy: -1.073 local terms energy: -224.023171 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -735.089025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.089025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.089025 (E_RNA) where: Base-Base interactions energy: -496.723 where: short stacking energy: -219.704 Base-Backbone interact. energy: -0.323 local terms energy: -238.042400 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -685.518979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.518979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.518979 (E_RNA) where: Base-Base interactions energy: -457.349 where: short stacking energy: -216.384 Base-Backbone interact. energy: -0.936 local terms energy: -227.234097 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -534.073241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.073241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.073241 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.558 local terms energy: -173.532579 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -449.109284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.109284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109284 (E_RNA) where: Base-Base interactions energy: -285.051 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.288 local terms energy: -163.770139 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -21.826 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: 393 Temperature: 1.350000 Total energy: -227.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048350 (E_RNA) where: Base-Base interactions energy: -90.278 where: short stacking energy: -47.069 Base-Backbone interact. energy: 0.762 local terms energy: -137.533041 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -870.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.457315 (E_RNA) where: Base-Base interactions energy: -601.162 where: short stacking energy: -238.759 Base-Backbone interact. energy: -0.807 local terms energy: -268.487862 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -78.534 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -817.591180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.591180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.591180 (E_RNA) where: Base-Base interactions energy: -578.370 where: short stacking energy: -231.305 Base-Backbone interact. energy: -0.153 local terms energy: -239.068179 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -70.138 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -784.374374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.374374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.374374 (E_RNA) where: Base-Base interactions energy: -549.606 where: short stacking energy: -231.161 Base-Backbone interact. energy: -1.869 local terms energy: -232.899492 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -785.179483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.179483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.179483 (E_RNA) where: Base-Base interactions energy: -537.164 where: short stacking energy: -222.228 Base-Backbone interact. energy: 0.101 local terms energy: -248.116700 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -746.027433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.027433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.027433 (E_RNA) where: Base-Base interactions energy: -520.457 where: short stacking energy: -218.843 Base-Backbone interact. energy: -0.018 local terms energy: -225.552204 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -743.351613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.351613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.351613 (E_RNA) where: Base-Base interactions energy: -525.741 where: short stacking energy: -204.143 Base-Backbone interact. energy: 1.991 local terms energy: -219.601643 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -681.280949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.280949 (E_RNA) where: Base-Base interactions energy: -469.291 where: short stacking energy: -201.492 Base-Backbone interact. energy: -0.002 local terms energy: -211.988285 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -542.294685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.294685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294685 (E_RNA) where: Base-Base interactions energy: -350.003 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.768 local terms energy: -191.523544 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -35.027 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -484.483493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.483493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483493 (E_RNA) where: Base-Base interactions energy: -318.176 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.754 local terms energy: -165.553739 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -233.186904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.186904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.186904 (E_RNA) where: Base-Base interactions energy: -89.222 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.571 local terms energy: -143.394188 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -873.197318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.197318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.197318 (E_RNA) where: Base-Base interactions energy: -624.997 where: short stacking energy: -264.374 Base-Backbone interact. energy: -0.846 local terms energy: -247.354588 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -820.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.157145 (E_RNA) where: Base-Base interactions energy: -574.034 where: short stacking energy: -236.909 Base-Backbone interact. energy: -0.732 local terms energy: -245.391463 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -71.059 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -788.359294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.359294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.359294 (E_RNA) where: Base-Base interactions energy: -538.842 where: short stacking energy: -230.321 Base-Backbone interact. energy: -0.075 local terms energy: -249.442151 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -68.101 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -782.425518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.425518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.425518 (E_RNA) where: Base-Base interactions energy: -515.182 where: short stacking energy: -211.405 Base-Backbone interact. energy: -0.335 local terms energy: -266.908186 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -67.043 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: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -752.832573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.832573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.832573 (E_RNA) where: Base-Base interactions energy: -525.448 where: short stacking energy: -240.515 Base-Backbone interact. energy: -0.987 local terms energy: -226.397815 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -738.347932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.347932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.347932 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -194.657 Base-Backbone interact. energy: -0.767 local terms energy: -231.558433 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -653.295989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.295989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.295989 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -181.449 Base-Backbone interact. energy: 0.600 local terms energy: -216.505201 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -38.617 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -545.213344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.213344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213344 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -159.617 Base-Backbone interact. energy: -1.015 local terms energy: -187.019526 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -29.700 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -468.297777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.297777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.297777 (E_RNA) where: Base-Base interactions energy: -308.109 where: short stacking energy: -145.470 Base-Backbone interact. energy: 1.557 local terms energy: -161.745363 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -21.743 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -246.703941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.703941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.703941 (E_RNA) where: Base-Base interactions energy: -115.372 where: short stacking energy: -80.201 Base-Backbone interact. energy: 1.024 local terms energy: -132.355755 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: 6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -861.738856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.738856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.738856 (E_RNA) where: Base-Base interactions energy: -599.554 where: short stacking energy: -237.022 Base-Backbone interact. energy: -1.264 local terms energy: -260.920475 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -75.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -829.534055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.534055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.534055 (E_RNA) where: Base-Base interactions energy: -578.125 where: short stacking energy: -248.403 Base-Backbone interact. energy: -1.263 local terms energy: -250.145459 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -780.855730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.855730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.855730 (E_RNA) where: Base-Base interactions energy: -537.752 where: short stacking energy: -233.307 Base-Backbone interact. energy: 1.055 local terms energy: -244.159322 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -68.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -764.795927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.795927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.795927 (E_RNA) where: Base-Base interactions energy: -531.685 where: short stacking energy: -222.044 Base-Backbone interact. energy: -0.530 local terms energy: -232.581169 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -758.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.169254 (E_RNA) where: Base-Base interactions energy: -522.914 where: short stacking energy: -228.137 Base-Backbone interact. energy: 1.491 local terms energy: -236.746697 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -67.899 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -719.981544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.981544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.981544 (E_RNA) where: Base-Base interactions energy: -504.145 where: short stacking energy: -210.529 Base-Backbone interact. energy: -0.439 local terms energy: -215.397142 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -677.135611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.135611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.135611 (E_RNA) where: Base-Base interactions energy: -470.214 where: short stacking energy: -206.171 Base-Backbone interact. energy: -1.298 local terms energy: -205.624329 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -502.772392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772392 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.758 local terms energy: -176.738268 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -447.086124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.086124 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.826 local terms energy: -178.896039 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -23.762 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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -229.773661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.773661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.773661 (E_RNA) where: Base-Base interactions energy: -108.937 where: short stacking energy: -51.861 Base-Backbone interact. energy: 1.646 local terms energy: -122.483048 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: 10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -863.256663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.256663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.256663 (E_RNA) where: Base-Base interactions energy: -613.106 where: short stacking energy: -241.067 Base-Backbone interact. energy: -0.197 local terms energy: -249.953661 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -831.239221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.239221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.239221 (E_RNA) where: Base-Base interactions energy: -567.623 where: short stacking energy: -238.278 Base-Backbone interact. energy: -2.521 local terms energy: -261.094926 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -785.752216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.752216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.752216 (E_RNA) where: Base-Base interactions energy: -541.423 where: short stacking energy: -239.630 Base-Backbone interact. energy: -1.056 local terms energy: -243.272956 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -69.114 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -767.337236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.337236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.337236 (E_RNA) where: Base-Base interactions energy: -527.324 where: short stacking energy: -239.754 Base-Backbone interact. energy: -0.127 local terms energy: -239.885962 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -730.161987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.161987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.161987 (E_RNA) where: Base-Base interactions energy: -512.220 where: short stacking energy: -212.903 Base-Backbone interact. energy: -0.377 local terms energy: -217.565201 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -51.107 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -697.105645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.105645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.105645 (E_RNA) where: Base-Base interactions energy: -488.035 where: short stacking energy: -204.590 Base-Backbone interact. energy: 1.533 local terms energy: -210.604092 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -670.511647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.511647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.511647 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -189.627 Base-Backbone interact. energy: -0.970 local terms energy: -223.318682 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -465.692427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692427 (E_RNA) where: Base-Base interactions energy: -299.480 where: short stacking energy: -124.375 Base-Backbone interact. energy: 1.051 local terms energy: -167.262942 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -31.584 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -508.349838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.349838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349838 (E_RNA) where: Base-Base interactions energy: -326.204 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.545 local terms energy: -182.690953 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -310.942277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.942277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.942277 (E_RNA) where: Base-Base interactions energy: -147.833 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.349 local terms energy: -162.759777 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -865.865904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.865904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.865904 (E_RNA) where: Base-Base interactions energy: -623.120 where: short stacking energy: -248.259 Base-Backbone interact. energy: 1.457 local terms energy: -244.203151 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -70.122 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -826.281901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.281901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.281901 (E_RNA) where: Base-Base interactions energy: -573.876 where: short stacking energy: -241.522 Base-Backbone interact. energy: -0.855 local terms energy: -251.551013 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -75.697 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -782.285373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.285373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.285373 (E_RNA) where: Base-Base interactions energy: -545.899 where: short stacking energy: -232.000 Base-Backbone interact. energy: 0.881 local terms energy: -237.267627 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -61.838 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -771.710114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.710114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.710114 (E_RNA) where: Base-Base interactions energy: -537.881 where: short stacking energy: -237.961 Base-Backbone interact. energy: -0.008 local terms energy: -233.820647 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -70.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -741.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.301491 (E_RNA) where: Base-Base interactions energy: -526.958 where: short stacking energy: -223.956 Base-Backbone interact. energy: 1.647 local terms energy: -215.990124 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -21.467 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -705.344924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.344924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.344924 (E_RNA) where: Base-Base interactions energy: -492.237 where: short stacking energy: -185.709 Base-Backbone interact. energy: -1.566 local terms energy: -211.542311 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -32.974 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -669.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.463960 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -200.652 Base-Backbone interact. energy: -0.283 local terms energy: -222.424917 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -477.566379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.566379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.566379 (E_RNA) where: Base-Base interactions energy: -293.375 where: short stacking energy: -136.678 Base-Backbone interact. energy: -1.358 local terms energy: -182.833884 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -519.226597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.226597 (E_RNA) where: Base-Base interactions energy: -349.862 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.070 local terms energy: -169.294697 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -236.821881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.821881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.821881 (E_RNA) where: Base-Base interactions energy: -109.419 where: short stacking energy: -78.561 Base-Backbone interact. energy: -1.207 local terms energy: -126.195568 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -861.035272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.035272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.035272 (E_RNA) where: Base-Base interactions energy: -607.062 where: short stacking energy: -245.706 Base-Backbone interact. energy: -0.995 local terms energy: -252.977715 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -66.737 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -820.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.472384 (E_RNA) where: Base-Base interactions energy: -578.712 where: short stacking energy: -243.145 Base-Backbone interact. energy: -1.719 local terms energy: -240.041293 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -31.095 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: 399 Temperature: 1.000000 Total energy: -782.678728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.678728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.678728 (E_RNA) where: Base-Base interactions energy: -521.559 where: short stacking energy: -236.137 Base-Backbone interact. energy: -1.429 local terms energy: -259.690818 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -782.742655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.742655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.742655 (E_RNA) where: Base-Base interactions energy: -541.549 where: short stacking energy: -225.099 Base-Backbone interact. energy: -0.718 local terms energy: -240.475090 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -766.607582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.607582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.607582 (E_RNA) where: Base-Base interactions energy: -527.267 where: short stacking energy: -216.375 Base-Backbone interact. energy: 1.888 local terms energy: -241.228532 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -61.623 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -696.720567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.720567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.720567 (E_RNA) where: Base-Base interactions energy: -482.752 where: short stacking energy: -215.962 Base-Backbone interact. energy: 0.425 local terms energy: -214.393834 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -66.003 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -669.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.706063 (E_RNA) where: Base-Base interactions energy: -467.860 where: short stacking energy: -186.095 Base-Backbone interact. energy: -0.075 local terms energy: -201.770706 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -42.792 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: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -553.458158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.458158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458158 (E_RNA) where: Base-Base interactions energy: -360.368 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.230 local terms energy: -192.860308 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -458.932220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.932220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.932220 (E_RNA) where: Base-Base interactions energy: -290.740 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.935 local terms energy: -167.257050 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -27.400 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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -244.197005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.197005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.197005 (E_RNA) where: Base-Base interactions energy: -108.263 where: short stacking energy: -71.440 Base-Backbone interact. energy: -0.747 local terms energy: -135.187457 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -836.882746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.882746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.882746 (E_RNA) where: Base-Base interactions energy: -584.400 where: short stacking energy: -238.699 Base-Backbone interact. energy: -0.886 local terms energy: -251.596743 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -855.777289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.777289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.777289 (E_RNA) where: Base-Base interactions energy: -605.774 where: short stacking energy: -245.186 Base-Backbone interact. energy: -0.549 local terms energy: -249.454278 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -801.046024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.046024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.046024 (E_RNA) where: Base-Base interactions energy: -566.955 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.525 local terms energy: -232.566097 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -788.661444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.661444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.661444 (E_RNA) where: Base-Base interactions energy: -552.973 where: short stacking energy: -237.246 Base-Backbone interact. energy: 0.574 local terms energy: -236.262413 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -65.425 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -758.499102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.499102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.499102 (E_RNA) where: Base-Base interactions energy: -525.361 where: short stacking energy: -216.706 Base-Backbone interact. energy: 0.000 local terms energy: -233.137704 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -701.429660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.429660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.429660 (E_RNA) where: Base-Base interactions energy: -473.349 where: short stacking energy: -215.788 Base-Backbone interact. energy: -0.477 local terms energy: -227.603829 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -64.175 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -625.010237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.010237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010237 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.144 local terms energy: -203.232035 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -532.633112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.633112 (E_RNA) where: Base-Base interactions energy: -347.123 where: short stacking energy: -144.458 Base-Backbone interact. energy: -1.189 local terms energy: -184.321225 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -28.146 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -464.734219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.734219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.734219 (E_RNA) where: Base-Base interactions energy: -295.197 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.682 local terms energy: -168.854415 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -208.489800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.489800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.489800 (E_RNA) where: Base-Base interactions energy: -79.309 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.227 local terms energy: -128.953831 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -842.820022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.820022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.820022 (E_RNA) where: Base-Base interactions energy: -583.161 where: short stacking energy: -240.972 Base-Backbone interact. energy: -0.525 local terms energy: -259.134123 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -72.741 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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -840.618849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.618849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.618849 (E_RNA) where: Base-Base interactions energy: -600.013 where: short stacking energy: -249.759 Base-Backbone interact. energy: -0.805 local terms energy: -239.801408 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -67.989 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -798.166129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.166129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.166129 (E_RNA) where: Base-Base interactions energy: -563.312 where: short stacking energy: -233.632 Base-Backbone interact. energy: 0.331 local terms energy: -235.184979 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -64.349 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: 401 Temperature: 1.050000 Total energy: -777.211520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.211520 (E_RNA) where: Base-Base interactions energy: -542.075 where: short stacking energy: -237.891 Base-Backbone interact. energy: 2.284 local terms energy: -237.420085 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -746.884919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.884919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.884919 (E_RNA) where: Base-Base interactions energy: -518.213 where: short stacking energy: -236.901 Base-Backbone interact. energy: 1.236 local terms energy: -229.908011 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -39.007 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -697.711589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.711589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.711589 (E_RNA) where: Base-Base interactions energy: -477.510 where: short stacking energy: -206.871 Base-Backbone interact. energy: 2.322 local terms energy: -222.524103 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -667.850421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.850421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.850421 (E_RNA) where: Base-Base interactions energy: -455.522 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.199 local terms energy: -212.129534 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -520.657104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657104 (E_RNA) where: Base-Base interactions energy: -332.950 where: short stacking energy: -166.642 Base-Backbone interact. energy: -1.002 local terms energy: -186.704867 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -41.821 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -465.839616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.839616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.839616 (E_RNA) where: Base-Base interactions energy: -283.417 where: short stacking energy: -133.343 Base-Backbone interact. energy: 4.608 local terms energy: -187.031257 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -209.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.563416 (E_RNA) where: Base-Base interactions energy: -98.329 where: short stacking energy: -60.275 Base-Backbone interact. energy: 0.883 local terms energy: -112.117510 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: 9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -851.776376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.776376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.776376 (E_RNA) where: Base-Base interactions energy: -596.961 where: short stacking energy: -259.463 Base-Backbone interact. energy: -0.541 local terms energy: -254.274420 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -823.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.169241 (E_RNA) where: Base-Base interactions energy: -574.996 where: short stacking energy: -241.283 Base-Backbone interact. energy: -0.220 local terms energy: -247.952859 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -794.464216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.464216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.464216 (E_RNA) where: Base-Base interactions energy: -549.596 where: short stacking energy: -228.445 Base-Backbone interact. energy: 0.255 local terms energy: -245.123064 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -789.508360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.508360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.508360 (E_RNA) where: Base-Base interactions energy: -568.074 where: short stacking energy: -224.873 Base-Backbone interact. energy: -1.170 local terms energy: -220.264578 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -64.388 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -732.773282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.773282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.773282 (E_RNA) where: Base-Base interactions energy: -488.770 where: short stacking energy: -228.058 Base-Backbone interact. energy: 0.202 local terms energy: -244.205755 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -69.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -703.426068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.426068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.426068 (E_RNA) where: Base-Base interactions energy: -494.100 where: short stacking energy: -215.935 Base-Backbone interact. energy: -0.214 local terms energy: -209.111514 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -27.893 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -734.287758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.287758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.287758 (E_RNA) where: Base-Base interactions energy: -516.768 where: short stacking energy: -197.948 Base-Backbone interact. energy: 1.229 local terms energy: -218.748216 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -485.422237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.422237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.422237 (E_RNA) where: Base-Base interactions energy: -310.873 where: short stacking energy: -138.391 Base-Backbone interact. energy: -1.324 local terms energy: -173.226001 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -454.471416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.471416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.471416 (E_RNA) where: Base-Base interactions energy: -270.619 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.662 local terms energy: -183.189751 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -238.025236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.025236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.025236 (E_RNA) where: Base-Base interactions energy: -112.179 where: short stacking energy: -79.023 Base-Backbone interact. energy: -0.710 local terms energy: -125.136380 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: 3.241 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -838.092600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.092600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.092600 (E_RNA) where: Base-Base interactions energy: -591.006 where: short stacking energy: -252.756 Base-Backbone interact. energy: -0.272 local terms energy: -246.814374 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -68.733 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -823.520840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.520840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.520840 (E_RNA) where: Base-Base interactions energy: -577.117 where: short stacking energy: -237.980 Base-Backbone interact. energy: -1.872 local terms energy: -244.531723 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -75.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -784.170563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.170563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.170563 (E_RNA) where: Base-Base interactions energy: -553.057 where: short stacking energy: -235.922 Base-Backbone interact. energy: 1.866 local terms energy: -232.979553 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -65.790 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -799.224415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.224415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.224415 (E_RNA) where: Base-Base interactions energy: -565.364 where: short stacking energy: -227.063 Base-Backbone interact. energy: 1.705 local terms energy: -235.565975 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -60.837 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -733.056747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.056747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.056747 (E_RNA) where: Base-Base interactions energy: -506.089 where: short stacking energy: -231.654 Base-Backbone interact. energy: -0.278 local terms energy: -226.690245 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -32.014 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -734.745261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.745261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.745261 (E_RNA) where: Base-Base interactions energy: -522.721 where: short stacking energy: -205.055 Base-Backbone interact. energy: -0.292 local terms energy: -211.732398 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -47.797 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -725.627176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.627176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.627176 (E_RNA) where: Base-Base interactions energy: -496.229 where: short stacking energy: -222.932 Base-Backbone interact. energy: 1.264 local terms energy: -230.662839 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -36.106 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -528.684291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.684291 (E_RNA) where: Base-Base interactions energy: -359.170 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.463 local terms energy: -169.051981 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -27.325 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -439.216002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.216002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.216002 (E_RNA) where: Base-Base interactions energy: -285.032 where: short stacking energy: -121.219 Base-Backbone interact. energy: -1.583 local terms energy: -152.601393 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -264.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.162720 (E_RNA) where: Base-Base interactions energy: -137.782 where: short stacking energy: -67.109 Base-Backbone interact. energy: 0.395 local terms energy: -126.776350 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -851.866649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.866649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.866649 (E_RNA) where: Base-Base interactions energy: -596.891 where: short stacking energy: -253.052 Base-Backbone interact. energy: -1.881 local terms energy: -253.095165 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -830.874791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.874791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.874791 (E_RNA) where: Base-Base interactions energy: -594.499 where: short stacking energy: -237.606 Base-Backbone interact. energy: -0.196 local terms energy: -236.180023 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -800.980154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.980154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.980154 (E_RNA) where: Base-Base interactions energy: -567.744 where: short stacking energy: -231.637 Base-Backbone interact. energy: -2.094 local terms energy: -231.142114 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -773.076961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.076961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.076961 (E_RNA) where: Base-Base interactions energy: -533.366 where: short stacking energy: -230.744 Base-Backbone interact. energy: -0.806 local terms energy: -238.905389 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -63.178 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: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -728.500008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.500008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.500008 (E_RNA) where: Base-Base interactions energy: -505.073 where: short stacking energy: -221.050 Base-Backbone interact. energy: 0.379 local terms energy: -223.805928 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -718.335208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.335208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.335208 (E_RNA) where: Base-Base interactions energy: -518.011 where: short stacking energy: -209.498 Base-Backbone interact. energy: -1.169 local terms energy: -199.155175 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -56.878 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -699.877401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.877401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.877401 (E_RNA) where: Base-Base interactions energy: -473.752 where: short stacking energy: -195.242 Base-Backbone interact. energy: 0.189 local terms energy: -226.314287 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -530.639917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.639917 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -147.161 Base-Backbone interact. energy: 0.081 local terms energy: -178.606958 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -458.238797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.238797 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -135.264 Base-Backbone interact. energy: 0.390 local terms energy: -144.207935 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -244.277551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.277551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.277551 (E_RNA) where: Base-Base interactions energy: -122.707 where: short stacking energy: -67.933 Base-Backbone interact. energy: 2.577 local terms energy: -124.147713 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -846.862850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.862850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.862850 (E_RNA) where: Base-Base interactions energy: -598.129 where: short stacking energy: -232.918 Base-Backbone interact. energy: -0.106 local terms energy: -248.628336 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -69.572 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -827.525487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.525487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.525487 (E_RNA) where: Base-Base interactions energy: -595.201 where: short stacking energy: -235.822 Base-Backbone interact. energy: -0.541 local terms energy: -231.783798 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -63.508 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -804.944164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.944164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.944164 (E_RNA) where: Base-Base interactions energy: -567.374 where: short stacking energy: -232.239 Base-Backbone interact. energy: 1.320 local terms energy: -238.889901 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -67.553 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -739.484424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.484424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.484424 (E_RNA) where: Base-Base interactions energy: -514.558 where: short stacking energy: -201.175 Base-Backbone interact. energy: 0.581 local terms energy: -225.507278 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -53.869 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -751.477724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.477724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.477724 (E_RNA) where: Base-Base interactions energy: -523.009 where: short stacking energy: -215.267 Base-Backbone interact. energy: 0.338 local terms energy: -228.806710 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -65.458 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -702.692529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.692529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.692529 (E_RNA) where: Base-Base interactions energy: -478.453 where: short stacking energy: -198.428 Base-Backbone interact. energy: 0.342 local terms energy: -224.580787 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -677.207309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.207309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.207309 (E_RNA) where: Base-Base interactions energy: -473.357 where: short stacking energy: -169.099 Base-Backbone interact. energy: 1.136 local terms energy: -204.986855 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -586.130281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.130281 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.938 local terms energy: -189.108501 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -445.100636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.100636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.100636 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -125.072 Base-Backbone interact. energy: -0.847 local terms energy: -178.448440 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -28.023 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -219.545704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.545704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.545704 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -60.655 Base-Backbone interact. energy: -1.477 local terms energy: -135.633592 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -849.642462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.642462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.642462 (E_RNA) where: Base-Base interactions energy: -592.277 where: short stacking energy: -244.421 Base-Backbone interact. energy: -1.520 local terms energy: -255.845413 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -75.779 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -841.950848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.950848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.950848 (E_RNA) where: Base-Base interactions energy: -599.839 where: short stacking energy: -245.225 Base-Backbone interact. energy: -1.384 local terms energy: -240.727935 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -68.251 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -811.868706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.868706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.868706 (E_RNA) where: Base-Base interactions energy: -556.305 where: short stacking energy: -222.637 Base-Backbone interact. energy: -1.089 local terms energy: -254.475012 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -761.592725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.592725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.592725 (E_RNA) where: Base-Base interactions energy: -518.737 where: short stacking energy: -221.764 Base-Backbone interact. energy: -1.222 local terms energy: -241.633320 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -62.002 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -746.608621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.608621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.608621 (E_RNA) where: Base-Base interactions energy: -511.880 where: short stacking energy: -216.930 Base-Backbone interact. energy: -0.507 local terms energy: -234.222030 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -706.069419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.069419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.069419 (E_RNA) where: Base-Base interactions energy: -497.910 where: short stacking energy: -211.143 Base-Backbone interact. energy: -0.383 local terms energy: -207.776315 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -51.716 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -634.377534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.377534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.377534 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -176.194 Base-Backbone interact. energy: -0.203 local terms energy: -215.737620 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -620.166001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.166001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.166001 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.432 local terms energy: -170.226272 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -34.362 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -443.716261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.716261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.716261 (E_RNA) where: Base-Base interactions energy: -292.875 where: short stacking energy: -120.217 Base-Backbone interact. energy: -1.329 local terms energy: -149.511613 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -16.884 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: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -226.064695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.064695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.064695 (E_RNA) where: Base-Base interactions energy: -90.950 where: short stacking energy: -78.388 Base-Backbone interact. energy: -1.743 local terms energy: -133.371616 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -6.448 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -833.003756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.003756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.003756 (E_RNA) where: Base-Base interactions energy: -587.342 where: short stacking energy: -247.178 Base-Backbone interact. energy: 4.337 local terms energy: -249.999007 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -842.245523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.245523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.245523 (E_RNA) where: Base-Base interactions energy: -594.519 where: short stacking energy: -240.377 Base-Backbone interact. energy: -0.755 local terms energy: -246.971387 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -71.686 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -792.635510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.635510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.635510 (E_RNA) where: Base-Base interactions energy: -563.270 where: short stacking energy: -231.989 Base-Backbone interact. energy: -1.385 local terms energy: -227.981001 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -765.522958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.522958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.522958 (E_RNA) where: Base-Base interactions energy: -529.462 where: short stacking energy: -221.808 Base-Backbone interact. energy: -1.907 local terms energy: -234.154420 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -68.142 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -756.881150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.881150 (E_RNA) where: Base-Base interactions energy: -514.221 where: short stacking energy: -216.704 Base-Backbone interact. energy: -0.994 local terms energy: -241.667088 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -730.910006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.910006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.910006 (E_RNA) where: Base-Base interactions energy: -518.150 where: short stacking energy: -212.677 Base-Backbone interact. energy: -0.704 local terms energy: -212.055645 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -60.909 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: 407 Temperature: 1.200000 Total energy: -620.719493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.719493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.719493 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -185.342 Base-Backbone interact. energy: -0.687 local terms energy: -182.351476 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -632.692564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.692564 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -179.688 Base-Backbone interact. energy: 1.879 local terms energy: -193.458631 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -48.000 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -432.302968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.302968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.302968 (E_RNA) where: Base-Base interactions energy: -274.369 where: short stacking energy: -105.595 Base-Backbone interact. energy: -0.362 local terms energy: -157.571370 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -10.668 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: 407 Temperature: 1.350000 Total energy: -213.081846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.081846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.081846 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.659 local terms energy: -142.187395 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -841.941787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.941787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.941787 (E_RNA) where: Base-Base interactions energy: -583.490 where: short stacking energy: -244.386 Base-Backbone interact. energy: -1.262 local terms energy: -257.189773 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -829.867668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.867668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.867668 (E_RNA) where: Base-Base interactions energy: -582.595 where: short stacking energy: -236.074 Base-Backbone interact. energy: -0.988 local terms energy: -246.285111 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -801.600558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.600558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.600558 (E_RNA) where: Base-Base interactions energy: -561.440 where: short stacking energy: -247.904 Base-Backbone interact. energy: -1.618 local terms energy: -238.542512 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -797.346833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.346833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.346833 (E_RNA) where: Base-Base interactions energy: -562.031 where: short stacking energy: -232.787 Base-Backbone interact. energy: -1.649 local terms energy: -233.667235 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -729.291489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.291489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.291489 (E_RNA) where: Base-Base interactions energy: -505.317 where: short stacking energy: -224.187 Base-Backbone interact. energy: -0.547 local terms energy: -223.428128 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -62.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -702.046557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.046557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.046557 (E_RNA) where: Base-Base interactions energy: -493.093 where: short stacking energy: -199.802 Base-Backbone interact. energy: -0.572 local terms energy: -208.381472 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -655.466499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.466499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.466499 (E_RNA) where: Base-Base interactions energy: -450.408 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.181 local terms energy: -204.877452 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.486 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -617.276901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.276901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276901 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -186.096 Base-Backbone interact. energy: -0.929 local terms energy: -203.666541 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -51.842 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -418.765173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.765173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.765173 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.285 local terms energy: -168.875641 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -210.083762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.083762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.083762 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -72.684 Base-Backbone interact. energy: -0.473 local terms energy: -134.976826 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -840.072929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.072929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.072929 (E_RNA) where: Base-Base interactions energy: -581.223 where: short stacking energy: -228.364 Base-Backbone interact. energy: 0.392 local terms energy: -259.241533 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -64.829 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -821.371245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.371245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.371245 (E_RNA) where: Base-Base interactions energy: -566.155 where: short stacking energy: -251.316 Base-Backbone interact. energy: -0.556 local terms energy: -254.659860 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -804.124639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.124639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.124639 (E_RNA) where: Base-Base interactions energy: -558.019 where: short stacking energy: -235.232 Base-Backbone interact. energy: 1.856 local terms energy: -247.962464 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -773.407567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.407567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.407567 (E_RNA) where: Base-Base interactions energy: -539.977 where: short stacking energy: -221.250 Base-Backbone interact. energy: -1.034 local terms energy: -232.396706 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -61.448 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -739.746774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.746774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.746774 (E_RNA) where: Base-Base interactions energy: -511.007 where: short stacking energy: -208.491 Base-Backbone interact. energy: -0.480 local terms energy: -228.259779 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -30.970 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: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -705.198115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.198115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.198115 (E_RNA) where: Base-Base interactions energy: -478.606 where: short stacking energy: -198.341 Base-Backbone interact. energy: -1.141 local terms energy: -225.450818 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -54.876 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -611.041604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041604 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -177.925 Base-Backbone interact. energy: -1.283 local terms energy: -195.461367 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -40.563 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -639.784519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.784519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.784519 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -184.115 Base-Backbone interact. energy: 0.070 local terms energy: -200.777336 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -406.255341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.255341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.255341 (E_RNA) where: Base-Base interactions energy: -235.605 where: short stacking energy: -107.529 Base-Backbone interact. energy: -1.437 local terms energy: -169.212806 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -18.788 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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -198.682072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.682072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.682072 (E_RNA) where: Base-Base interactions energy: -89.812 where: short stacking energy: -82.472 Base-Backbone interact. energy: 0.492 local terms energy: -109.361975 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: 9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -832.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.793682 (E_RNA) where: Base-Base interactions energy: -566.585 where: short stacking energy: -252.768 Base-Backbone interact. energy: -0.233 local terms energy: -265.975726 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -73.389 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -837.252552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.252552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.252552 (E_RNA) where: Base-Base interactions energy: -585.252 where: short stacking energy: -234.109 Base-Backbone interact. energy: -0.666 local terms energy: -251.334994 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -39.488 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -817.511618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.511618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.511618 (E_RNA) where: Base-Base interactions energy: -567.018 where: short stacking energy: -229.134 Base-Backbone interact. energy: -0.000 local terms energy: -250.492727 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -71.352 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -768.588508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.588508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.588508 (E_RNA) where: Base-Base interactions energy: -544.868 where: short stacking energy: -226.593 Base-Backbone interact. energy: -0.576 local terms energy: -223.145297 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -708.074299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.074299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.074299 (E_RNA) where: Base-Base interactions energy: -495.520 where: short stacking energy: -196.242 Base-Backbone interact. energy: -0.393 local terms energy: -212.161858 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -729.630171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.630171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.630171 (E_RNA) where: Base-Base interactions energy: -503.879 where: short stacking energy: -207.077 Base-Backbone interact. energy: -0.105 local terms energy: -225.646586 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -27.651 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -685.237137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.237137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.237137 (E_RNA) where: Base-Base interactions energy: -478.304 where: short stacking energy: -208.891 Base-Backbone interact. energy: -0.457 local terms energy: -206.476330 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -608.827893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.827893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827893 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -181.987 Base-Backbone interact. energy: -0.111 local terms energy: -183.412585 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -414.231486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.231486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.231486 (E_RNA) where: Base-Base interactions energy: -245.931 where: short stacking energy: -131.126 Base-Backbone interact. energy: 0.717 local terms energy: -169.017758 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -20.020 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -205.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.293616 (E_RNA) where: Base-Base interactions energy: -84.421 where: short stacking energy: -63.028 Base-Backbone interact. energy: 0.509 local terms energy: -121.381954 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -836.719629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.719629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.719629 (E_RNA) where: Base-Base interactions energy: -573.305 where: short stacking energy: -250.867 Base-Backbone interact. energy: -0.790 local terms energy: -262.624718 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -822.908247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.908247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.908247 (E_RNA) where: Base-Base interactions energy: -572.807 where: short stacking energy: -228.016 Base-Backbone interact. energy: 5.234 local terms energy: -255.335534 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -822.356512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.356512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.356512 (E_RNA) where: Base-Base interactions energy: -573.123 where: short stacking energy: -246.263 Base-Backbone interact. energy: -0.183 local terms energy: -249.050177 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -71.683 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -771.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.920007 (E_RNA) where: Base-Base interactions energy: -529.716 where: short stacking energy: -218.980 Base-Backbone interact. energy: -2.116 local terms energy: -240.088533 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -729.339542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.339542 (E_RNA) where: Base-Base interactions energy: -512.577 where: short stacking energy: -228.853 Base-Backbone interact. energy: -0.538 local terms energy: -216.224933 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -50.225 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -742.819056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.819056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.819056 (E_RNA) where: Base-Base interactions energy: -512.799 where: short stacking energy: -217.078 Base-Backbone interact. energy: 0.715 local terms energy: -230.735346 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -707.697057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.697057 (E_RNA) where: Base-Base interactions energy: -493.788 where: short stacking energy: -209.027 Base-Backbone interact. energy: 0.037 local terms energy: -213.946970 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -52.810 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: 411 Temperature: 1.250000 Total energy: -603.651733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651733 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -162.728 Base-Backbone interact. energy: -1.777 local terms energy: -193.657573 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -413.461744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.461744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.461744 (E_RNA) where: Base-Base interactions energy: -248.770 where: short stacking energy: -119.021 Base-Backbone interact. energy: 0.504 local terms energy: -165.195977 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -193.675889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.675889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.675889 (E_RNA) where: Base-Base interactions energy: -76.007 where: short stacking energy: -68.570 Base-Backbone interact. energy: 2.184 local terms energy: -119.853000 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: 0.310 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -834.707621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.707621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.707621 (E_RNA) where: Base-Base interactions energy: -560.532 where: short stacking energy: -239.431 Base-Backbone interact. energy: -0.096 local terms energy: -274.080232 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -73.673 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -826.996925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.996925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.996925 (E_RNA) where: Base-Base interactions energy: -568.847 where: short stacking energy: -245.327 Base-Backbone interact. energy: -1.087 local terms energy: -257.063545 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -66.352 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -825.392107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.392107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.392107 (E_RNA) where: Base-Base interactions energy: -581.365 where: short stacking energy: -254.838 Base-Backbone interact. energy: 0.332 local terms energy: -244.358377 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -774.864422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.864422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.864422 (E_RNA) where: Base-Base interactions energy: -530.520 where: short stacking energy: -208.799 Base-Backbone interact. energy: -1.246 local terms energy: -243.098945 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -747.897302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.897302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.897302 (E_RNA) where: Base-Base interactions energy: -509.231 where: short stacking energy: -208.943 Base-Backbone interact. energy: -0.238 local terms energy: -238.427635 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -707.367731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.367731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.367731 (E_RNA) where: Base-Base interactions energy: -521.720 where: short stacking energy: -215.045 Base-Backbone interact. energy: -0.441 local terms energy: -185.206803 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -706.756163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756163 (E_RNA) where: Base-Base interactions energy: -477.306 where: short stacking energy: -203.278 Base-Backbone interact. energy: 0.781 local terms energy: -230.230720 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -60.002 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: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -631.339335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.339335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.339335 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -180.577 Base-Backbone interact. energy: 0.816 local terms energy: -203.082568 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -25.233 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -395.190304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.190304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.190304 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -127.332 Base-Backbone interact. energy: -1.598 local terms energy: -149.296410 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -233.581039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.581039 (E_RNA) where: Base-Base interactions energy: -106.649 where: short stacking energy: -66.735 Base-Backbone interact. energy: 0.381 local terms energy: -127.312851 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: 8.951 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -812.303083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.303083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.303083 (E_RNA) where: Base-Base interactions energy: -554.278 where: short stacking energy: -232.834 Base-Backbone interact. energy: -0.901 local terms energy: -257.123549 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -71.563 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -814.870146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.870146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.870146 (E_RNA) where: Base-Base interactions energy: -573.012 where: short stacking energy: -243.509 Base-Backbone interact. energy: 0.536 local terms energy: -242.394920 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -66.495 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -825.335546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.335546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.335546 (E_RNA) where: Base-Base interactions energy: -566.707 where: short stacking energy: -240.766 Base-Backbone interact. energy: -0.772 local terms energy: -257.855783 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -75.346 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -767.521392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.521392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.521392 (E_RNA) where: Base-Base interactions energy: -520.584 where: short stacking energy: -229.724 Base-Backbone interact. energy: -0.241 local terms energy: -246.695683 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -72.819 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -757.394373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.394373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.394373 (E_RNA) where: Base-Base interactions energy: -535.372 where: short stacking energy: -222.489 Base-Backbone interact. energy: -1.428 local terms energy: -220.594301 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -57.724 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: 413 Temperature: 1.150000 Total energy: -730.109384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.109384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.109384 (E_RNA) where: Base-Base interactions energy: -504.703 where: short stacking energy: -230.584 Base-Backbone interact. energy: -0.416 local terms energy: -224.989828 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -695.379684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.379684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.379684 (E_RNA) where: Base-Base interactions energy: -488.618 where: short stacking energy: -208.028 Base-Backbone interact. energy: 0.198 local terms energy: -206.959844 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -602.787319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.787319 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -176.442 Base-Backbone interact. energy: 0.206 local terms energy: -197.448355 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -416.923708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.923708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.923708 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -112.555 Base-Backbone interact. energy: -1.397 local terms energy: -154.646887 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -240.049245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.049245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.049245 (E_RNA) where: Base-Base interactions energy: -109.073 where: short stacking energy: -61.843 Base-Backbone interact. energy: 2.072 local terms energy: -133.047899 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: 1.460 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -818.053739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.053739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.053739 (E_RNA) where: Base-Base interactions energy: -562.127 where: short stacking energy: -257.021 Base-Backbone interact. energy: -0.155 local terms energy: -255.772328 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -74.332 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -838.512485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.512485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.512485 (E_RNA) where: Base-Base interactions energy: -575.424 where: short stacking energy: -245.759 Base-Backbone interact. energy: 1.375 local terms energy: -264.462575 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -75.239 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -820.476322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.476322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.476322 (E_RNA) where: Base-Base interactions energy: -586.621 where: short stacking energy: -232.040 Base-Backbone interact. energy: 0.320 local terms energy: -234.174827 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -66.557 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -767.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.331186 (E_RNA) where: Base-Base interactions energy: -508.906 where: short stacking energy: -222.939 Base-Backbone interact. energy: -0.146 local terms energy: -258.279056 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -72.538 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -742.625445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.625445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.625445 (E_RNA) where: Base-Base interactions energy: -531.380 where: short stacking energy: -201.561 Base-Backbone interact. energy: -1.528 local terms energy: -209.717014 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -49.995 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -746.305494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.305494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.305494 (E_RNA) where: Base-Base interactions energy: -523.483 where: short stacking energy: -213.147 Base-Backbone interact. energy: -1.599 local terms energy: -221.222963 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -57.570 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: 414 Temperature: 1.200000 Total energy: -686.280890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.280890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.280890 (E_RNA) where: Base-Base interactions energy: -470.737 where: short stacking energy: -186.873 Base-Backbone interact. energy: -1.905 local terms energy: -213.638323 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -26.728 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -562.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509636 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.809 local terms energy: -182.003812 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -33.357 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -390.266171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.266171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266171 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.543 local terms energy: -151.761848 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -14.137 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -195.345258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.345258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.345258 (E_RNA) where: Base-Base interactions energy: -62.841 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.497 local terms energy: -132.006520 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: 5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -835.320851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.320851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.320851 (E_RNA) where: Base-Base interactions energy: -581.049 where: short stacking energy: -266.943 Base-Backbone interact. energy: -0.293 local terms energy: -253.979421 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -76.454 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -825.332728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.332728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.332728 (E_RNA) where: Base-Base interactions energy: -581.953 where: short stacking energy: -230.663 Base-Backbone interact. energy: 2.931 local terms energy: -246.310751 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -814.497840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.497840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.497840 (E_RNA) where: Base-Base interactions energy: -590.817 where: short stacking energy: -243.574 Base-Backbone interact. energy: -0.433 local terms energy: -223.247561 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -758.476639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.476639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.476639 (E_RNA) where: Base-Base interactions energy: -523.923 where: short stacking energy: -226.230 Base-Backbone interact. energy: -0.783 local terms energy: -233.770594 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -786.582351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.582351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.582351 (E_RNA) where: Base-Base interactions energy: -554.176 where: short stacking energy: -218.726 Base-Backbone interact. energy: -0.899 local terms energy: -231.506910 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -717.110017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.110017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.110017 (E_RNA) where: Base-Base interactions energy: -490.469 where: short stacking energy: -205.829 Base-Backbone interact. energy: -0.227 local terms energy: -226.413719 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -690.789853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.789853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.789853 (E_RNA) where: Base-Base interactions energy: -494.848 where: short stacking energy: -199.476 Base-Backbone interact. energy: -1.271 local terms energy: -194.670420 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -533.308816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.308816 (E_RNA) where: Base-Base interactions energy: -354.110 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.318 local terms energy: -178.880398 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -30.671 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -387.157895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.157895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157895 (E_RNA) where: Base-Base interactions energy: -217.725 where: short stacking energy: -105.270 Base-Backbone interact. energy: -1.716 local terms energy: -167.717234 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -215.346424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.346424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.346424 (E_RNA) where: Base-Base interactions energy: -77.131 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.688 local terms energy: -137.527473 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -2.293 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -844.833693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.833693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.833693 (E_RNA) where: Base-Base interactions energy: -591.109 where: short stacking energy: -244.033 Base-Backbone interact. energy: 6.480 local terms energy: -260.205283 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -73.465 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -801.843726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.843726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.843726 (E_RNA) where: Base-Base interactions energy: -558.084 where: short stacking energy: -243.602 Base-Backbone interact. energy: 2.527 local terms energy: -246.287111 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -65.943 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -820.776452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.776452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.776452 (E_RNA) where: Base-Base interactions energy: -587.480 where: short stacking energy: -237.019 Base-Backbone interact. energy: -1.121 local terms energy: -232.175590 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -68.723 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -756.578488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.578488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.578488 (E_RNA) where: Base-Base interactions energy: -518.159 where: short stacking energy: -227.743 Base-Backbone interact. energy: -0.915 local terms energy: -237.504137 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -733.954383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.954383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.954383 (E_RNA) where: Base-Base interactions energy: -521.401 where: short stacking energy: -215.917 Base-Backbone interact. energy: -0.217 local terms energy: -212.335871 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -58.629 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -757.765158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.765158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.765158 (E_RNA) where: Base-Base interactions energy: -536.397 where: short stacking energy: -206.376 Base-Backbone interact. energy: -0.951 local terms energy: -220.417391 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -52.984 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -709.949060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.949060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.949060 (E_RNA) where: Base-Base interactions energy: -500.756 where: short stacking energy: -209.981 Base-Backbone interact. energy: -1.503 local terms energy: -207.689323 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -54.111 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -577.477281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.477281 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -152.215 Base-Backbone interact. energy: -1.704 local terms energy: -193.060361 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -30.485 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -373.033715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.033715 (E_RNA) where: Base-Base interactions energy: -203.015 where: short stacking energy: -102.467 Base-Backbone interact. energy: -1.201 local terms energy: -168.818062 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -225.031890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.031890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.031890 (E_RNA) where: Base-Base interactions energy: -73.662 where: short stacking energy: -58.070 Base-Backbone interact. energy: 0.353 local terms energy: -151.723175 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -839.250533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.250533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.250533 (E_RNA) where: Base-Base interactions energy: -590.509 where: short stacking energy: -228.477 Base-Backbone interact. energy: -2.029 local terms energy: -246.712319 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -803.398914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.398914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.398914 (E_RNA) where: Base-Base interactions energy: -559.634 where: short stacking energy: -236.417 Base-Backbone interact. energy: -0.161 local terms energy: -243.604743 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -68.939 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -820.794634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.794634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.794634 (E_RNA) where: Base-Base interactions energy: -573.666 where: short stacking energy: -224.455 Base-Backbone interact. energy: 0.892 local terms energy: -248.020218 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -741.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.237048 (E_RNA) where: Base-Base interactions energy: -505.459 where: short stacking energy: -213.478 Base-Backbone interact. energy: -1.467 local terms energy: -234.310742 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -737.494384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.494384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.494384 (E_RNA) where: Base-Base interactions energy: -505.816 where: short stacking energy: -216.124 Base-Backbone interact. energy: -0.299 local terms energy: -231.379117 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -742.039620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.039620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.039620 (E_RNA) where: Base-Base interactions energy: -509.519 where: short stacking energy: -217.247 Base-Backbone interact. energy: -1.151 local terms energy: -231.369947 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -731.889325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.889325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.889325 (E_RNA) where: Base-Base interactions energy: -521.616 where: short stacking energy: -197.316 Base-Backbone interact. energy: -0.450 local terms energy: -209.823410 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -58.555 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -551.281132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.281132 (E_RNA) where: Base-Base interactions energy: -353.067 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.617 local terms energy: -197.597415 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -383.633780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.633780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.633780 (E_RNA) where: Base-Base interactions energy: -227.383 where: short stacking energy: -107.224 Base-Backbone interact. energy: -1.031 local terms energy: -155.220469 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -15.477 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -202.523911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.523911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.523911 (E_RNA) where: Base-Base interactions energy: -76.271 where: short stacking energy: -54.647 Base-Backbone interact. energy: -1.203 local terms energy: -125.050134 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: 12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -839.560636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.560636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.560636 (E_RNA) where: Base-Base interactions energy: -583.545 where: short stacking energy: -240.019 Base-Backbone interact. energy: -0.037 local terms energy: -255.978635 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -808.384225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.384225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.384225 (E_RNA) where: Base-Base interactions energy: -556.780 where: short stacking energy: -246.578 Base-Backbone interact. energy: -0.501 local terms energy: -251.103290 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -829.643902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.643902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.643902 (E_RNA) where: Base-Base interactions energy: -585.146 where: short stacking energy: -232.739 Base-Backbone interact. energy: 1.636 local terms energy: -246.134617 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -71.665 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -772.297093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.297093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.297093 (E_RNA) where: Base-Base interactions energy: -532.660 where: short stacking energy: -235.401 Base-Backbone interact. energy: -1.103 local terms energy: -238.534458 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -720.965766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.965766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.965766 (E_RNA) where: Base-Base interactions energy: -499.505 where: short stacking energy: -198.539 Base-Backbone interact. energy: -0.181 local terms energy: -221.279770 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -57.334 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: 418 Temperature: 1.150000 Total energy: -719.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.219271 (E_RNA) where: Base-Base interactions energy: -506.243 where: short stacking energy: -213.856 Base-Backbone interact. energy: -1.071 local terms energy: -211.904493 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -738.777464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.777464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.777464 (E_RNA) where: Base-Base interactions energy: -510.318 where: short stacking energy: -205.528 Base-Backbone interact. energy: -1.273 local terms energy: -227.186828 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -55.759 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: 418 Temperature: 1.250000 Total energy: -578.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826467 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -164.165 Base-Backbone interact. energy: 1.298 local terms energy: -186.662121 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -36.716 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -368.360040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.360040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.360040 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -113.691 Base-Backbone interact. energy: 5.513 local terms energy: -139.565058 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -217.176395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.176395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.176395 (E_RNA) where: Base-Base interactions energy: -81.192 where: short stacking energy: -59.256 Base-Backbone interact. energy: -0.959 local terms energy: -135.024780 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: 11.037 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -837.688911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.688911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.688911 (E_RNA) where: Base-Base interactions energy: -595.429 where: short stacking energy: -245.016 Base-Backbone interact. energy: 4.956 local terms energy: -247.216024 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -68.503 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -837.571089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.571089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.571089 (E_RNA) where: Base-Base interactions energy: -593.671 where: short stacking energy: -239.290 Base-Backbone interact. energy: -0.240 local terms energy: -243.660382 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -65.968 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -776.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.642106 (E_RNA) where: Base-Base interactions energy: -545.925 where: short stacking energy: -236.893 Base-Backbone interact. energy: -0.439 local terms energy: -230.278045 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -758.712456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.712456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.712456 (E_RNA) where: Base-Base interactions energy: -512.034 where: short stacking energy: -231.220 Base-Backbone interact. energy: -0.930 local terms energy: -245.749284 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -718.157197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.157197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.157197 (E_RNA) where: Base-Base interactions energy: -480.537 where: short stacking energy: -192.294 Base-Backbone interact. energy: -0.444 local terms energy: -237.176950 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -725.674637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.674637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.674637 (E_RNA) where: Base-Base interactions energy: -518.529 where: short stacking energy: -200.148 Base-Backbone interact. energy: -1.376 local terms energy: -205.770028 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -728.123131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.123131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.123131 (E_RNA) where: Base-Base interactions energy: -509.959 where: short stacking energy: -221.330 Base-Backbone interact. energy: -0.163 local terms energy: -218.001263 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -59.741 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -621.979574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.979574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.979574 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -178.282 Base-Backbone interact. energy: 0.266 local terms energy: -185.737219 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -410.904706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.904706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.904706 (E_RNA) where: Base-Base interactions energy: -262.172 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.158 local terms energy: -148.574743 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -33.211 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -218.081517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.081517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.081517 (E_RNA) where: Base-Base interactions energy: -83.140 where: short stacking energy: -76.384 Base-Backbone interact. energy: 1.136 local terms energy: -136.076932 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -9.628 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -857.733005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.733005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.733005 (E_RNA) where: Base-Base interactions energy: -609.372 where: short stacking energy: -239.963 Base-Backbone interact. energy: -1.093 local terms energy: -247.267672 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -820.142629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.142629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.142629 (E_RNA) where: Base-Base interactions energy: -576.885 where: short stacking energy: -242.805 Base-Backbone interact. energy: 0.330 local terms energy: -243.587353 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -801.095373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.095373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.095373 (E_RNA) where: Base-Base interactions energy: -560.742 where: short stacking energy: -245.826 Base-Backbone interact. energy: -0.409 local terms energy: -239.944853 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -752.284664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.284664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.284664 (E_RNA) where: Base-Base interactions energy: -519.562 where: short stacking energy: -226.613 Base-Backbone interact. energy: -0.695 local terms energy: -232.027684 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -67.319 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -772.193015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.193015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.193015 (E_RNA) where: Base-Base interactions energy: -551.949 where: short stacking energy: -230.249 Base-Backbone interact. energy: 0.746 local terms energy: -220.989889 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -61.998 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: 420 Temperature: 1.150000 Total energy: -703.065309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.065309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.065309 (E_RNA) where: Base-Base interactions energy: -490.510 where: short stacking energy: -207.973 Base-Backbone interact. energy: -0.499 local terms energy: -212.056342 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -712.070736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.070736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.070736 (E_RNA) where: Base-Base interactions energy: -495.263 where: short stacking energy: -202.152 Base-Backbone interact. energy: -0.923 local terms energy: -215.884841 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -614.787177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.787177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787177 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -173.036 Base-Backbone interact. energy: 0.805 local terms energy: -185.089294 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -390.801469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.801469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801469 (E_RNA) where: Base-Base interactions energy: -239.610 where: short stacking energy: -124.164 Base-Backbone interact. energy: -1.165 local terms energy: -150.026227 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -18.359 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -213.320305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.320305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.320305 (E_RNA) where: Base-Base interactions energy: -74.283 where: short stacking energy: -64.089 Base-Backbone interact. energy: -2.007 local terms energy: -137.030711 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -5.897 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: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -854.332596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.332596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.332596 (E_RNA) where: Base-Base interactions energy: -597.226 where: short stacking energy: -245.917 Base-Backbone interact. energy: -0.660 local terms energy: -256.446557 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -830.322249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.322249 (E_RNA) where: Base-Base interactions energy: -587.992 where: short stacking energy: -246.644 Base-Backbone interact. energy: 5.088 local terms energy: -247.418628 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -801.022781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.022781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.022781 (E_RNA) where: Base-Base interactions energy: -559.131 where: short stacking energy: -249.312 Base-Backbone interact. energy: -0.689 local terms energy: -241.201929 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -71.895 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -770.302391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.302391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.302391 (E_RNA) where: Base-Base interactions energy: -538.403 where: short stacking energy: -216.825 Base-Backbone interact. energy: -0.943 local terms energy: -230.956432 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -731.808419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.808419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.808419 (E_RNA) where: Base-Base interactions energy: -496.882 where: short stacking energy: -222.549 Base-Backbone interact. energy: 1.784 local terms energy: -236.711040 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -700.984441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.984441 (E_RNA) where: Base-Base interactions energy: -483.743 where: short stacking energy: -217.368 Base-Backbone interact. energy: -1.080 local terms energy: -216.161885 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -32.756 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -692.682617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.682617 (E_RNA) where: Base-Base interactions energy: -491.614 where: short stacking energy: -184.111 Base-Backbone interact. energy: -1.042 local terms energy: -200.026505 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -48.462 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: 421 Temperature: 1.250000 Total energy: -628.185935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.185935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.185935 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -193.175 Base-Backbone interact. energy: -1.138 local terms energy: -183.459907 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -43.155 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -398.620904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.620904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.620904 (E_RNA) where: Base-Base interactions energy: -232.399 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.262 local terms energy: -165.960732 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -23.289 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -209.995034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.995034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.995034 (E_RNA) where: Base-Base interactions energy: -74.139 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.394 local terms energy: -135.461509 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: 4.776 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -845.910065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.910065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.910065 (E_RNA) where: Base-Base interactions energy: -584.446 where: short stacking energy: -241.605 Base-Backbone interact. energy: -0.669 local terms energy: -260.795632 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -70.082 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -854.018833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.018833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.018833 (E_RNA) where: Base-Base interactions energy: -599.256 where: short stacking energy: -252.955 Base-Backbone interact. energy: -1.210 local terms energy: -253.552215 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -800.730349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.730349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.730349 (E_RNA) where: Base-Base interactions energy: -554.907 where: short stacking energy: -238.352 Base-Backbone interact. energy: -0.237 local terms energy: -245.586114 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -73.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -775.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.181019 (E_RNA) where: Base-Base interactions energy: -550.612 where: short stacking energy: -231.281 Base-Backbone interact. energy: 0.106 local terms energy: -224.675667 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -754.561244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.561244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.561244 (E_RNA) where: Base-Base interactions energy: -526.916 where: short stacking energy: -222.428 Base-Backbone interact. energy: -0.365 local terms energy: -227.279930 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -66.293 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: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -704.121051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.121051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.121051 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -197.666 Base-Backbone interact. energy: -1.795 local terms energy: -208.985434 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -694.436350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.436350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.436350 (E_RNA) where: Base-Base interactions energy: -476.754 where: short stacking energy: -197.188 Base-Backbone interact. energy: 1.188 local terms energy: -218.870538 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -51.374 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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -640.849637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.849637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.849637 (E_RNA) where: Base-Base interactions energy: -459.418 where: short stacking energy: -194.742 Base-Backbone interact. energy: 1.489 local terms energy: -182.920787 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -400.362840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.362840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.362840 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -132.097 Base-Backbone interact. energy: 0.014 local terms energy: -162.585817 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -239.932006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.932006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.932006 (E_RNA) where: Base-Base interactions energy: -114.463 where: short stacking energy: -74.703 Base-Backbone interact. energy: -1.309 local terms energy: -124.160353 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -839.792283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.792283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.792283 (E_RNA) where: Base-Base interactions energy: -586.367 where: short stacking energy: -250.183 Base-Backbone interact. energy: -0.634 local terms energy: -252.791664 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -71.273 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: 423 Temperature: 0.950000 Total energy: -859.713344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.713344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.713344 (E_RNA) where: Base-Base interactions energy: -612.276 where: short stacking energy: -253.557 Base-Backbone interact. energy: -0.523 local terms energy: -246.914204 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -787.402204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.402204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.402204 (E_RNA) where: Base-Base interactions energy: -545.407 where: short stacking energy: -237.305 Base-Backbone interact. energy: -0.436 local terms energy: -241.559052 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -70.793 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -777.804820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.804820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.804820 (E_RNA) where: Base-Base interactions energy: -538.516 where: short stacking energy: -227.660 Base-Backbone interact. energy: -0.482 local terms energy: -238.806298 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -69.148 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -740.143834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.143834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.143834 (E_RNA) where: Base-Base interactions energy: -513.194 where: short stacking energy: -213.875 Base-Backbone interact. energy: -0.452 local terms energy: -226.497912 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -64.432 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -719.063374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.063374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.063374 (E_RNA) where: Base-Base interactions energy: -520.378 where: short stacking energy: -214.860 Base-Backbone interact. energy: -0.438 local terms energy: -198.247674 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -690.557476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.557476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.557476 (E_RNA) where: Base-Base interactions energy: -485.842 where: short stacking energy: -181.799 Base-Backbone interact. energy: 0.410 local terms energy: -205.125180 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -30.364 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -651.950198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.950198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.950198 (E_RNA) where: Base-Base interactions energy: -444.437 where: short stacking energy: -190.474 Base-Backbone interact. energy: -0.177 local terms energy: -207.336000 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -381.503880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.503880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.503880 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -101.523 Base-Backbone interact. energy: -1.123 local terms energy: -164.042579 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -229.796782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.796782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.796782 (E_RNA) where: Base-Base interactions energy: -87.245 where: short stacking energy: -66.152 Base-Backbone interact. energy: -1.541 local terms energy: -141.010879 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -22.997 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -865.532946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.532946 (E_RNA) where: Base-Base interactions energy: -624.613 where: short stacking energy: -259.488 Base-Backbone interact. energy: -1.160 local terms energy: -239.760501 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -823.601070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.601070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.601070 (E_RNA) where: Base-Base interactions energy: -581.767 where: short stacking energy: -236.804 Base-Backbone interact. energy: -1.919 local terms energy: -239.915591 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -800.273334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.273334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.273334 (E_RNA) where: Base-Base interactions energy: -561.032 where: short stacking energy: -241.153 Base-Backbone interact. energy: -0.800 local terms energy: -238.441300 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -67.281 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -761.513515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.513515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.513515 (E_RNA) where: Base-Base interactions energy: -536.144 where: short stacking energy: -237.874 Base-Backbone interact. energy: -0.311 local terms energy: -225.058864 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -743.309754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.309754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.309754 (E_RNA) where: Base-Base interactions energy: -518.842 where: short stacking energy: -223.103 Base-Backbone interact. energy: -1.195 local terms energy: -223.272602 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -730.268195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.268195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.268195 (E_RNA) where: Base-Base interactions energy: -506.314 where: short stacking energy: -210.578 Base-Backbone interact. energy: -0.604 local terms energy: -223.349882 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -703.350938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.350938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.350938 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -201.036 Base-Backbone interact. energy: -0.979 local terms energy: -206.594665 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -47.810 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: 424 Temperature: 1.250000 Total energy: -651.953661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.953661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953661 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -188.298 Base-Backbone interact. energy: -0.396 local terms energy: -205.903951 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -46.217 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -377.519837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.519837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.519837 (E_RNA) where: Base-Base interactions energy: -221.510 where: short stacking energy: -99.883 Base-Backbone interact. energy: -2.339 local terms energy: -153.670364 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -203.452507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.452507 (E_RNA) where: Base-Base interactions energy: -101.544 where: short stacking energy: -72.856 Base-Backbone interact. energy: 2.424 local terms energy: -104.332516 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: 10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -872.303231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.303231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.303231 (E_RNA) where: Base-Base interactions energy: -609.534 where: short stacking energy: -250.861 Base-Backbone interact. energy: -0.970 local terms energy: -261.799616 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -73.740 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -832.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.436395 (E_RNA) where: Base-Base interactions energy: -581.854 where: short stacking energy: -234.999 Base-Backbone interact. energy: 0.238 local terms energy: -250.819667 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -790.181055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.181055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.181055 (E_RNA) where: Base-Base interactions energy: -538.609 where: short stacking energy: -215.841 Base-Backbone interact. energy: -0.532 local terms energy: -251.040206 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -792.993938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.993938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.993938 (E_RNA) where: Base-Base interactions energy: -536.764 where: short stacking energy: -232.466 Base-Backbone interact. energy: -0.273 local terms energy: -255.956348 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -70.158 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: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -739.258582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.258582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.258582 (E_RNA) where: Base-Base interactions energy: -514.982 where: short stacking energy: -233.631 Base-Backbone interact. energy: -0.066 local terms energy: -224.210316 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -718.293043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.293043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.293043 (E_RNA) where: Base-Base interactions energy: -516.143 where: short stacking energy: -223.171 Base-Backbone interact. energy: 1.588 local terms energy: -203.738489 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -29.422 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -723.912514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.912514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.912514 (E_RNA) where: Base-Base interactions energy: -510.754 where: short stacking energy: -204.947 Base-Backbone interact. energy: -1.318 local terms energy: -211.840014 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -52.150 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -660.754484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.754484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.754484 (E_RNA) where: Base-Base interactions energy: -454.332 where: short stacking energy: -196.315 Base-Backbone interact. energy: -0.391 local terms energy: -206.031459 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -393.722003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722003 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.592 local terms energy: -161.121840 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -234.004945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.004945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.004945 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.922 local terms energy: -144.811871 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -866.915521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.915521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.915521 (E_RNA) where: Base-Base interactions energy: -609.070 where: short stacking energy: -240.473 Base-Backbone interact. energy: -1.365 local terms energy: -256.480341 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -72.558 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -841.137392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.137392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.137392 (E_RNA) where: Base-Base interactions energy: -581.032 where: short stacking energy: -249.846 Base-Backbone interact. energy: -1.062 local terms energy: -259.043198 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -822.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.416300 (E_RNA) where: Base-Base interactions energy: -575.577 where: short stacking energy: -226.025 Base-Backbone interact. energy: -0.755 local terms energy: -246.084635 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -775.513161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.513161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.513161 (E_RNA) where: Base-Base interactions energy: -541.459 where: short stacking energy: -235.420 Base-Backbone interact. energy: -0.227 local terms energy: -233.826978 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -70.986 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -741.472110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.472110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.472110 (E_RNA) where: Base-Base interactions energy: -501.111 where: short stacking energy: -224.861 Base-Backbone interact. energy: -0.279 local terms energy: -240.082534 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -37.814 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -708.658432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.658432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.658432 (E_RNA) where: Base-Base interactions energy: -505.680 where: short stacking energy: -221.094 Base-Backbone interact. energy: 1.275 local terms energy: -204.253492 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -657.522933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.522933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.522933 (E_RNA) where: Base-Base interactions energy: -455.021 where: short stacking energy: -189.361 Base-Backbone interact. energy: -0.761 local terms energy: -201.740302 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -683.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.523503 (E_RNA) where: Base-Base interactions energy: -494.939 where: short stacking energy: -192.602 Base-Backbone interact. energy: -0.357 local terms energy: -188.226969 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -383.110182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.110182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.110182 (E_RNA) where: Base-Base interactions energy: -229.665 where: short stacking energy: -125.965 Base-Backbone interact. energy: 1.533 local terms energy: -154.978395 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -212.033671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.033671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.033671 (E_RNA) where: Base-Base interactions energy: -90.692 where: short stacking energy: -52.174 Base-Backbone interact. energy: 0.819 local terms energy: -122.160691 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: 10.836 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -866.060151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.060151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.060151 (E_RNA) where: Base-Base interactions energy: -607.307 where: short stacking energy: -242.520 Base-Backbone interact. energy: -2.036 local terms energy: -256.716518 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -832.449300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.449300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.449300 (E_RNA) where: Base-Base interactions energy: -581.830 where: short stacking energy: -241.431 Base-Backbone interact. energy: 0.853 local terms energy: -251.472310 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -811.943020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.943020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.943020 (E_RNA) where: Base-Base interactions energy: -566.626 where: short stacking energy: -229.809 Base-Backbone interact. energy: 0.342 local terms energy: -245.658941 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -763.988928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.988928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.988928 (E_RNA) where: Base-Base interactions energy: -539.126 where: short stacking energy: -235.772 Base-Backbone interact. energy: -0.320 local terms energy: -224.542878 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -62.896 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -735.383504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.383504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.383504 (E_RNA) where: Base-Base interactions energy: -511.731 where: short stacking energy: -221.129 Base-Backbone interact. energy: -0.685 local terms energy: -222.967325 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -64.217 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -667.435106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.435106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.435106 (E_RNA) where: Base-Base interactions energy: -466.877 where: short stacking energy: -185.867 Base-Backbone interact. energy: -0.326 local terms energy: -200.231450 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -23.261 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -657.794259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.794259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.794259 (E_RNA) where: Base-Base interactions energy: -445.995 where: short stacking energy: -181.865 Base-Backbone interact. energy: 1.087 local terms energy: -212.885338 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.387 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -678.995865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.995865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.995865 (E_RNA) where: Base-Base interactions energy: -484.047 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.493 local terms energy: -194.455709 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -28.171 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -438.463500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.463500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.463500 (E_RNA) where: Base-Base interactions energy: -271.993 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.625 local terms energy: -165.846023 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -221.652531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.652531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.652531 (E_RNA) where: Base-Base interactions energy: -92.128 where: short stacking energy: -85.307 Base-Backbone interact. energy: -1.208 local terms energy: -128.316428 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -878.001004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.001004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.001004 (E_RNA) where: Base-Base interactions energy: -615.653 where: short stacking energy: -246.711 Base-Backbone interact. energy: 0.914 local terms energy: -263.261351 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -808.744092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.744092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.744092 (E_RNA) where: Base-Base interactions energy: -565.557 where: short stacking energy: -229.572 Base-Backbone interact. energy: -1.016 local terms energy: -242.171137 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -68.120 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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -778.503405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.503405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.503405 (E_RNA) where: Base-Base interactions energy: -534.140 where: short stacking energy: -220.188 Base-Backbone interact. energy: -0.668 local terms energy: -243.695032 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -790.767463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.767463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.767463 (E_RNA) where: Base-Base interactions energy: -542.380 where: short stacking energy: -224.249 Base-Backbone interact. energy: -1.624 local terms energy: -246.762628 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -737.713213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.713213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.713213 (E_RNA) where: Base-Base interactions energy: -522.583 where: short stacking energy: -214.722 Base-Backbone interact. energy: 1.852 local terms energy: -216.981789 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -695.891562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.891562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.891562 (E_RNA) where: Base-Base interactions energy: -486.741 where: short stacking energy: -190.010 Base-Backbone interact. energy: 0.513 local terms energy: -209.663727 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -53.351 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -691.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.038821 (E_RNA) where: Base-Base interactions energy: -472.167 where: short stacking energy: -201.384 Base-Backbone interact. energy: -0.720 local terms energy: -218.151325 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -684.401739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.401739 (E_RNA) where: Base-Base interactions energy: -480.963 where: short stacking energy: -200.374 Base-Backbone interact. energy: -0.755 local terms energy: -202.683199 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -54.461 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: 428 Temperature: 1.300000 Total energy: -384.573863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573863 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -123.073 Base-Backbone interact. energy: -0.013 local terms energy: -166.553496 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -217.586923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.586923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.586923 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -61.647 Base-Backbone interact. energy: 1.490 local terms energy: -132.332759 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: 0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -868.020861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.020861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.020861 (E_RNA) where: Base-Base interactions energy: -601.491 where: short stacking energy: -248.353 Base-Backbone interact. energy: -1.094 local terms energy: -265.435863 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -829.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.996233 (E_RNA) where: Base-Base interactions energy: -575.797 where: short stacking energy: -247.149 Base-Backbone interact. energy: -0.350 local terms energy: -253.849342 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -72.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -774.328157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.328157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.328157 (E_RNA) where: Base-Base interactions energy: -542.008 where: short stacking energy: -223.737 Base-Backbone interact. energy: -1.062 local terms energy: -231.257812 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -63.476 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -757.502724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.502724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.502724 (E_RNA) where: Base-Base interactions energy: -522.175 where: short stacking energy: -224.311 Base-Backbone interact. energy: -0.317 local terms energy: -235.011304 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -69.056 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -742.327925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.327925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.327925 (E_RNA) where: Base-Base interactions energy: -510.997 where: short stacking energy: -211.210 Base-Backbone interact. energy: -1.262 local terms energy: -230.069469 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -58.445 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -691.679489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.679489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.679489 (E_RNA) where: Base-Base interactions energy: -495.388 where: short stacking energy: -198.210 Base-Backbone interact. energy: -1.314 local terms energy: -194.977905 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -50.774 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -684.107881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.107881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.107881 (E_RNA) where: Base-Base interactions energy: -483.700 where: short stacking energy: -209.557 Base-Backbone interact. energy: 0.447 local terms energy: -200.855435 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -673.180103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.180103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.180103 (E_RNA) where: Base-Base interactions energy: -462.480 where: short stacking energy: -183.219 Base-Backbone interact. energy: -0.296 local terms energy: -210.403657 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -386.633000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.633000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633000 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -105.330 Base-Backbone interact. energy: 2.597 local terms energy: -176.990231 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -218.813537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.813537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.813537 (E_RNA) where: Base-Base interactions energy: -101.607 where: short stacking energy: -73.827 Base-Backbone interact. energy: -0.816 local terms energy: -116.390441 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -862.165393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.165393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.165393 (E_RNA) where: Base-Base interactions energy: -605.593 where: short stacking energy: -254.800 Base-Backbone interact. energy: -1.473 local terms energy: -255.099764 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -833.524133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.524133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.524133 (E_RNA) where: Base-Base interactions energy: -578.552 where: short stacking energy: -252.406 Base-Backbone interact. energy: 1.313 local terms energy: -256.285029 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -69.943 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: 430 Temperature: 1.000000 Total energy: -790.644176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.644176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.644176 (E_RNA) where: Base-Base interactions energy: -542.652 where: short stacking energy: -242.913 Base-Backbone interact. energy: 0.108 local terms energy: -248.099554 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -758.541370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.541370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.541370 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -212.593 Base-Backbone interact. energy: -1.410 local terms energy: -245.579775 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -39.980 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: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -741.899538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.899538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.899538 (E_RNA) where: Base-Base interactions energy: -521.894 where: short stacking energy: -209.867 Base-Backbone interact. energy: -0.488 local terms energy: -219.517361 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -59.825 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -727.414139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.414139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.414139 (E_RNA) where: Base-Base interactions energy: -489.082 where: short stacking energy: -200.822 Base-Backbone interact. energy: -1.341 local terms energy: -236.991423 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -702.075366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.075366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.075366 (E_RNA) where: Base-Base interactions energy: -480.471 where: short stacking energy: -205.320 Base-Backbone interact. energy: -0.029 local terms energy: -221.575036 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -668.932551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.932551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.932551 (E_RNA) where: Base-Base interactions energy: -487.942 where: short stacking energy: -190.590 Base-Backbone interact. energy: -0.905 local terms energy: -180.085612 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -377.956013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.956013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.956013 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -105.501 Base-Backbone interact. energy: 0.489 local terms energy: -153.479708 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -212.372195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.372195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.372195 (E_RNA) where: Base-Base interactions energy: -78.529 where: short stacking energy: -49.989 Base-Backbone interact. energy: 0.781 local terms energy: -134.623893 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: 4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -864.629551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.629551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.629551 (E_RNA) where: Base-Base interactions energy: -604.625 where: short stacking energy: -249.952 Base-Backbone interact. energy: -1.942 local terms energy: -258.062446 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -813.456265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.456265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.456265 (E_RNA) where: Base-Base interactions energy: -546.960 where: short stacking energy: -235.573 Base-Backbone interact. energy: -0.906 local terms energy: -265.590431 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -806.275599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.275599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.275599 (E_RNA) where: Base-Base interactions energy: -544.559 where: short stacking energy: -238.476 Base-Backbone interact. energy: -1.054 local terms energy: -260.662169 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -771.221420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.221420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.221420 (E_RNA) where: Base-Base interactions energy: -556.642 where: short stacking energy: -213.416 Base-Backbone interact. energy: -0.783 local terms energy: -213.796234 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -737.513928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.513928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.513928 (E_RNA) where: Base-Base interactions energy: -503.778 where: short stacking energy: -216.092 Base-Backbone interact. energy: 0.006 local terms energy: -233.741732 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -71.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -702.049924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.049924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.049924 (E_RNA) where: Base-Base interactions energy: -482.562 where: short stacking energy: -197.154 Base-Backbone interact. energy: -0.493 local terms energy: -218.994865 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -716.132927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.132927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.132927 (E_RNA) where: Base-Base interactions energy: -499.640 where: short stacking energy: -198.472 Base-Backbone interact. energy: -1.117 local terms energy: -215.375547 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -52.907 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -643.265787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.265787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.265787 (E_RNA) where: Base-Base interactions energy: -457.433 where: short stacking energy: -182.556 Base-Backbone interact. energy: 1.797 local terms energy: -187.629408 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -382.385523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.385523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.385523 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -117.994 Base-Backbone interact. energy: 4.024 local terms energy: -152.443066 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -28.421 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -196.058860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.058860 (E_RNA) where: Base-Base interactions energy: -76.444 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.651 local terms energy: -118.964607 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -874.927469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.927469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.927469 (E_RNA) where: Base-Base interactions energy: -617.596 where: short stacking energy: -259.121 Base-Backbone interact. energy: -2.126 local terms energy: -255.205583 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -74.628 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -814.685823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.685823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.685823 (E_RNA) where: Base-Base interactions energy: -559.539 where: short stacking energy: -242.778 Base-Backbone interact. energy: 0.091 local terms energy: -255.238023 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -790.601224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.601224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.601224 (E_RNA) where: Base-Base interactions energy: -562.957 where: short stacking energy: -224.325 Base-Backbone interact. energy: -1.073 local terms energy: -226.570865 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -60.367 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: 432 Temperature: 1.050000 Total energy: -800.186528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.186528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.186528 (E_RNA) where: Base-Base interactions energy: -556.165 where: short stacking energy: -233.136 Base-Backbone interact. energy: -0.918 local terms energy: -243.103742 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -721.679896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.679896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.679896 (E_RNA) where: Base-Base interactions energy: -494.808 where: short stacking energy: -214.665 Base-Backbone interact. energy: -0.513 local terms energy: -226.358308 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -689.807071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.807071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.807071 (E_RNA) where: Base-Base interactions energy: -485.278 where: short stacking energy: -212.663 Base-Backbone interact. energy: -0.796 local terms energy: -203.732394 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.678 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -707.341095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.341095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.341095 (E_RNA) where: Base-Base interactions energy: -501.301 where: short stacking energy: -212.700 Base-Backbone interact. energy: -0.681 local terms energy: -205.359728 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -685.952871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.952871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.952871 (E_RNA) where: Base-Base interactions energy: -491.680 where: short stacking energy: -203.746 Base-Backbone interact. energy: -0.975 local terms energy: -193.298612 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -53.063 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -407.188926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.188926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.188926 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -116.473 Base-Backbone interact. energy: -1.904 local terms energy: -162.155682 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -14.948 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: 432 Temperature: 1.350000 Total energy: -195.635083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.635083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.635083 (E_RNA) where: Base-Base interactions energy: -73.773 where: short stacking energy: -61.784 Base-Backbone interact. energy: 2.681 local terms energy: -124.542882 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: 11.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -857.947076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.947076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.947076 (E_RNA) where: Base-Base interactions energy: -619.238 where: short stacking energy: -259.811 Base-Backbone interact. energy: -0.836 local terms energy: -237.872848 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -815.890328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.890328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.890328 (E_RNA) where: Base-Base interactions energy: -569.305 where: short stacking energy: -236.071 Base-Backbone interact. energy: -0.362 local terms energy: -246.223209 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -792.392115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.392115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.392115 (E_RNA) where: Base-Base interactions energy: -557.106 where: short stacking energy: -234.270 Base-Backbone interact. energy: 0.579 local terms energy: -235.864429 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -69.005 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -795.888156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.888156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.888156 (E_RNA) where: Base-Base interactions energy: -552.648 where: short stacking energy: -233.816 Base-Backbone interact. energy: 0.329 local terms energy: -243.568475 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -744.714444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.714444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.714444 (E_RNA) where: Base-Base interactions energy: -508.975 where: short stacking energy: -216.240 Base-Backbone interact. energy: 1.092 local terms energy: -236.831402 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -728.909626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.909626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.909626 (E_RNA) where: Base-Base interactions energy: -507.181 where: short stacking energy: -206.275 Base-Backbone interact. energy: -0.122 local terms energy: -221.606222 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -695.360315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.360315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.360315 (E_RNA) where: Base-Base interactions energy: -481.216 where: short stacking energy: -205.834 Base-Backbone interact. energy: -0.325 local terms energy: -213.819261 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -57.212 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -655.548902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.548902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.548902 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -182.758 Base-Backbone interact. energy: -0.768 local terms energy: -197.358429 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -47.790 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -407.222713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.222713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.222713 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -94.951 Base-Backbone interact. energy: -1.324 local terms energy: -164.220885 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -249.672179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.672179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.672179 (E_RNA) where: Base-Base interactions energy: -124.924 where: short stacking energy: -77.377 Base-Backbone interact. energy: -0.821 local terms energy: -123.926801 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -853.768252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.768252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.768252 (E_RNA) where: Base-Base interactions energy: -595.118 where: short stacking energy: -249.644 Base-Backbone interact. energy: 0.009 local terms energy: -258.659240 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -816.016520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.016520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.016520 (E_RNA) where: Base-Base interactions energy: -585.879 where: short stacking energy: -244.210 Base-Backbone interact. energy: -1.091 local terms energy: -229.046787 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -32.637 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -805.479059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.479059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.479059 (E_RNA) where: Base-Base interactions energy: -551.845 where: short stacking energy: -232.982 Base-Backbone interact. energy: -0.485 local terms energy: -253.148507 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -68.991 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -791.797694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.797694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.797694 (E_RNA) where: Base-Base interactions energy: -551.126 where: short stacking energy: -225.049 Base-Backbone interact. energy: -0.820 local terms energy: -239.851681 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -765.414902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.414902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.414902 (E_RNA) where: Base-Base interactions energy: -520.219 where: short stacking energy: -223.514 Base-Backbone interact. energy: 0.230 local terms energy: -245.425832 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -752.775407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.775407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.775407 (E_RNA) where: Base-Base interactions energy: -524.137 where: short stacking energy: -219.848 Base-Backbone interact. energy: -0.615 local terms energy: -228.022797 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -33.188 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -684.972356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.972356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.972356 (E_RNA) where: Base-Base interactions energy: -466.475 where: short stacking energy: -198.532 Base-Backbone interact. energy: -0.802 local terms energy: -217.695001 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -658.608838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.608838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.608838 (E_RNA) where: Base-Base interactions energy: -465.157 where: short stacking energy: -193.742 Base-Backbone interact. energy: -0.230 local terms energy: -193.221541 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -49.398 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: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -402.848537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.848537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.848537 (E_RNA) where: Base-Base interactions energy: -235.364 where: short stacking energy: -110.402 Base-Backbone interact. energy: -1.094 local terms energy: -166.389961 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -260.189102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.189102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.189102 (E_RNA) where: Base-Base interactions energy: -138.079 where: short stacking energy: -68.787 Base-Backbone interact. energy: 0.901 local terms energy: -123.011015 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -858.847778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.847778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.847778 (E_RNA) where: Base-Base interactions energy: -601.451 where: short stacking energy: -251.190 Base-Backbone interact. energy: -0.442 local terms energy: -256.954335 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -810.444881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.444881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.444881 (E_RNA) where: Base-Base interactions energy: -565.984 where: short stacking energy: -240.002 Base-Backbone interact. energy: -1.379 local terms energy: -243.081844 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -795.052481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.052481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.052481 (E_RNA) where: Base-Base interactions energy: -562.052 where: short stacking energy: -222.929 Base-Backbone interact. energy: -0.561 local terms energy: -232.439388 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -62.763 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -777.532852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.532852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.532852 (E_RNA) where: Base-Base interactions energy: -534.578 where: short stacking energy: -235.624 Base-Backbone interact. energy: -0.422 local terms energy: -242.532565 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -69.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -772.853168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.853168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.853168 (E_RNA) where: Base-Base interactions energy: -538.845 where: short stacking energy: -221.578 Base-Backbone interact. energy: -0.989 local terms energy: -233.019274 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -717.443188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.443188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.443188 (E_RNA) where: Base-Base interactions energy: -484.853 where: short stacking energy: -200.519 Base-Backbone interact. energy: -0.570 local terms energy: -232.019877 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -59.572 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -698.575474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.575474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.575474 (E_RNA) where: Base-Base interactions energy: -488.895 where: short stacking energy: -206.162 Base-Backbone interact. energy: -1.087 local terms energy: -208.593561 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -643.692181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.692181 (E_RNA) where: Base-Base interactions energy: -447.055 where: short stacking energy: -183.587 Base-Backbone interact. energy: -1.040 local terms energy: -195.597664 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -45.514 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -429.307565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.307565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.307565 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -120.864 Base-Backbone interact. energy: -1.385 local terms energy: -166.010094 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -23.580 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -207.483309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.483309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.483309 (E_RNA) where: Base-Base interactions energy: -83.158 where: short stacking energy: -71.617 Base-Backbone interact. energy: 3.170 local terms energy: -127.495289 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -853.514907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.514907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.514907 (E_RNA) where: Base-Base interactions energy: -598.260 where: short stacking energy: -247.014 Base-Backbone interact. energy: -0.820 local terms energy: -254.434688 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -69.804 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -842.471262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.471262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.471262 (E_RNA) where: Base-Base interactions energy: -587.389 where: short stacking energy: -235.331 Base-Backbone interact. energy: -0.913 local terms energy: -254.169629 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -790.000319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.000319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.000319 (E_RNA) where: Base-Base interactions energy: -555.391 where: short stacking energy: -233.407 Base-Backbone interact. energy: 0.087 local terms energy: -234.697092 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -65.983 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -770.382833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.382833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.382833 (E_RNA) where: Base-Base interactions energy: -529.283 where: short stacking energy: -226.121 Base-Backbone interact. energy: -0.450 local terms energy: -240.649612 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -64.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -781.612569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.612569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.612569 (E_RNA) where: Base-Base interactions energy: -553.811 where: short stacking energy: -225.927 Base-Backbone interact. energy: -0.233 local terms energy: -227.568412 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -730.522180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.522180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.522180 (E_RNA) where: Base-Base interactions energy: -498.104 where: short stacking energy: -197.129 Base-Backbone interact. energy: 0.299 local terms energy: -232.716971 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -665.408871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.408871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.408871 (E_RNA) where: Base-Base interactions energy: -473.547 where: short stacking energy: -192.949 Base-Backbone interact. energy: -0.315 local terms energy: -191.546186 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -682.261352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.261352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.261352 (E_RNA) where: Base-Base interactions energy: -478.831 where: short stacking energy: -192.701 Base-Backbone interact. energy: -0.308 local terms energy: -203.122690 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -443.890177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.890177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.890177 (E_RNA) where: Base-Base interactions energy: -288.214 where: short stacking energy: -123.534 Base-Backbone interact. energy: -1.073 local terms energy: -154.604020 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -228.895774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.895774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.895774 (E_RNA) where: Base-Base interactions energy: -93.354 where: short stacking energy: -72.142 Base-Backbone interact. energy: 0.012 local terms energy: -135.554714 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: 5.665 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -860.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.350941 (E_RNA) where: Base-Base interactions energy: -606.753 where: short stacking energy: -246.535 Base-Backbone interact. energy: -1.079 local terms energy: -252.518791 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -849.343828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.343828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.343828 (E_RNA) where: Base-Base interactions energy: -588.287 where: short stacking energy: -242.614 Base-Backbone interact. energy: 1.195 local terms energy: -262.251843 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -70.645 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -787.079282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.079282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.079282 (E_RNA) where: Base-Base interactions energy: -543.663 where: short stacking energy: -228.945 Base-Backbone interact. energy: -0.721 local terms energy: -242.695254 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -59.561 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -772.443250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.443250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.443250 (E_RNA) where: Base-Base interactions energy: -545.559 where: short stacking energy: -241.458 Base-Backbone interact. energy: -0.118 local terms energy: -226.766318 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -746.783559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.783559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.783559 (E_RNA) where: Base-Base interactions energy: -521.273 where: short stacking energy: -224.180 Base-Backbone interact. energy: -1.092 local terms energy: -224.418354 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -23.441 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -734.020711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.020711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.020711 (E_RNA) where: Base-Base interactions energy: -521.290 where: short stacking energy: -211.539 Base-Backbone interact. energy: -0.853 local terms energy: -211.877997 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -665.763382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.763382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.763382 (E_RNA) where: Base-Base interactions energy: -476.572 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.801 local terms energy: -188.391137 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -687.296494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.296494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.296494 (E_RNA) where: Base-Base interactions energy: -477.673 where: short stacking energy: -196.203 Base-Backbone interact. energy: -0.966 local terms energy: -208.657104 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -456.269227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.269227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269227 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -140.833 Base-Backbone interact. energy: 0.950 local terms energy: -144.882932 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -207.448678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.448678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.448678 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -65.080 Base-Backbone interact. energy: 5.341 local terms energy: -139.250288 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: 8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -866.418445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.418445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.418445 (E_RNA) where: Base-Base interactions energy: -613.913 where: short stacking energy: -250.088 Base-Backbone interact. energy: 2.262 local terms energy: -254.767127 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -831.709744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.709744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.709744 (E_RNA) where: Base-Base interactions energy: -574.399 where: short stacking energy: -241.285 Base-Backbone interact. energy: -1.448 local terms energy: -255.862928 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -71.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -811.265473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.265473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.265473 (E_RNA) where: Base-Base interactions energy: -579.867 where: short stacking energy: -245.073 Base-Backbone interact. energy: 0.550 local terms energy: -231.948372 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -64.765 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -767.529346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.529346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.529346 (E_RNA) where: Base-Base interactions energy: -525.653 where: short stacking energy: -213.767 Base-Backbone interact. energy: -0.431 local terms energy: -241.446023 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -759.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.083541 (E_RNA) where: Base-Base interactions energy: -531.733 where: short stacking energy: -209.597 Base-Backbone interact. energy: -2.116 local terms energy: -225.234293 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -735.466074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.466074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.466074 (E_RNA) where: Base-Base interactions energy: -511.485 where: short stacking energy: -223.337 Base-Backbone interact. energy: -0.211 local terms energy: -223.769964 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -682.399910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.399910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.399910 (E_RNA) where: Base-Base interactions energy: -493.802 where: short stacking energy: -196.165 Base-Backbone interact. energy: -0.666 local terms energy: -187.932194 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -682.894318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.894318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.894318 (E_RNA) where: Base-Base interactions energy: -477.068 where: short stacking energy: -198.449 Base-Backbone interact. energy: -0.539 local terms energy: -205.287376 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -446.062551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.062551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.062551 (E_RNA) where: Base-Base interactions energy: -272.245 where: short stacking energy: -123.954 Base-Backbone interact. energy: -1.010 local terms energy: -172.807157 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -19.721 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -216.228560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.228560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.228560 (E_RNA) where: Base-Base interactions energy: -77.446 where: short stacking energy: -71.759 Base-Backbone interact. energy: 0.473 local terms energy: -139.255211 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -875.453769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.453769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.453769 (E_RNA) where: Base-Base interactions energy: -611.040 where: short stacking energy: -251.707 Base-Backbone interact. energy: -0.618 local terms energy: -263.796228 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -830.453238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.453238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.453238 (E_RNA) where: Base-Base interactions energy: -577.268 where: short stacking energy: -242.071 Base-Backbone interact. energy: 0.225 local terms energy: -253.409842 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -65.587 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -800.250180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.250180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.250180 (E_RNA) where: Base-Base interactions energy: -560.755 where: short stacking energy: -230.105 Base-Backbone interact. energy: -0.521 local terms energy: -238.973417 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -66.989 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -766.409671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.409671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.409671 (E_RNA) where: Base-Base interactions energy: -543.724 where: short stacking energy: -224.117 Base-Backbone interact. energy: -0.348 local terms energy: -222.338155 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -744.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.542376 (E_RNA) where: Base-Base interactions energy: -520.189 where: short stacking energy: -217.521 Base-Backbone interact. energy: -0.783 local terms energy: -223.570265 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -57.803 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -727.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.907493 (E_RNA) where: Base-Base interactions energy: -509.033 where: short stacking energy: -222.779 Base-Backbone interact. energy: -0.887 local terms energy: -217.987467 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -674.013818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.013818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.013818 (E_RNA) where: Base-Base interactions energy: -496.966 where: short stacking energy: -189.877 Base-Backbone interact. energy: 1.408 local terms energy: -178.455810 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -40.738 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -650.995428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.995428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.995428 (E_RNA) where: Base-Base interactions energy: -460.639 where: short stacking energy: -181.993 Base-Backbone interact. energy: -1.651 local terms energy: -188.705094 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -21.351 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -423.489792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.489792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.489792 (E_RNA) where: Base-Base interactions energy: -259.882 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.652 local terms energy: -162.955687 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -22.235 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -231.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729695 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -73.397 Base-Backbone interact. energy: -1.403 local terms energy: -135.469218 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -854.309093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.309093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.309093 (E_RNA) where: Base-Base interactions energy: -598.335 where: short stacking energy: -243.508 Base-Backbone interact. energy: -0.821 local terms energy: -255.154065 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -806.947358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.947358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.947358 (E_RNA) where: Base-Base interactions energy: -563.001 where: short stacking energy: -231.497 Base-Backbone interact. energy: -0.599 local terms energy: -243.347657 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -63.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -813.559721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.559721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.559721 (E_RNA) where: Base-Base interactions energy: -572.842 where: short stacking energy: -232.851 Base-Backbone interact. energy: -0.423 local terms energy: -240.294970 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -67.541 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -765.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.142813 (E_RNA) where: Base-Base interactions energy: -542.849 where: short stacking energy: -221.636 Base-Backbone interact. energy: 0.545 local terms energy: -222.837928 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -738.052502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.052502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.052502 (E_RNA) where: Base-Base interactions energy: -516.787 where: short stacking energy: -232.422 Base-Backbone interact. energy: -1.427 local terms energy: -219.837666 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -740.160817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.160817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.160817 (E_RNA) where: Base-Base interactions energy: -522.314 where: short stacking energy: -232.872 Base-Backbone interact. energy: 2.805 local terms energy: -220.652350 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -66.513 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: 440 Temperature: 1.200000 Total energy: -683.487551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.487551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.487551 (E_RNA) where: Base-Base interactions energy: -468.517 where: short stacking energy: -187.920 Base-Backbone interact. energy: -0.317 local terms energy: -214.653457 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -641.754007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.754007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.754007 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -190.009 Base-Backbone interact. energy: -0.386 local terms energy: -196.084856 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -431.438943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.438943 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -122.457 Base-Backbone interact. energy: 0.511 local terms energy: -157.057359 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -224.011098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.011098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.011098 (E_RNA) where: Base-Base interactions energy: -85.776 where: short stacking energy: -76.151 Base-Backbone interact. energy: 2.024 local terms energy: -140.258421 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -860.845426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.845426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.845426 (E_RNA) where: Base-Base interactions energy: -596.537 where: short stacking energy: -241.438 Base-Backbone interact. energy: -0.783 local terms energy: -263.525981 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -826.302485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.302485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.302485 (E_RNA) where: Base-Base interactions energy: -580.604 where: short stacking energy: -232.925 Base-Backbone interact. energy: -1.586 local terms energy: -244.112505 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -812.113035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.113035 (E_RNA) where: Base-Base interactions energy: -583.130 where: short stacking energy: -239.479 Base-Backbone interact. energy: -0.510 local terms energy: -228.473087 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -31.404 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -782.954244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.954244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.954244 (E_RNA) where: Base-Base interactions energy: -546.119 where: short stacking energy: -224.995 Base-Backbone interact. energy: -0.378 local terms energy: -236.457824 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -748.039556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.039556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.039556 (E_RNA) where: Base-Base interactions energy: -522.335 where: short stacking energy: -219.914 Base-Backbone interact. energy: 1.737 local terms energy: -227.441377 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -58.274 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: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -695.891622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.891622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.891622 (E_RNA) where: Base-Base interactions energy: -477.804 where: short stacking energy: -194.283 Base-Backbone interact. energy: -0.988 local terms energy: -217.100392 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -696.521903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.521903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.521903 (E_RNA) where: Base-Base interactions energy: -483.704 where: short stacking energy: -208.500 Base-Backbone interact. energy: -1.795 local terms energy: -211.022723 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -663.785646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.785646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.785646 (E_RNA) where: Base-Base interactions energy: -469.683 where: short stacking energy: -171.854 Base-Backbone interact. energy: -1.056 local terms energy: -193.045857 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.316 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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -435.100434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.100434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.100434 (E_RNA) where: Base-Base interactions energy: -276.148 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.931 local terms energy: -158.021362 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -213.538111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.538111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.538111 (E_RNA) where: Base-Base interactions energy: -79.036 where: short stacking energy: -70.348 Base-Backbone interact. energy: 0.903 local terms energy: -135.405699 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: 2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -831.956345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.956345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.956345 (E_RNA) where: Base-Base interactions energy: -586.305 where: short stacking energy: -230.508 Base-Backbone interact. energy: -0.429 local terms energy: -245.222030 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -835.394941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.394941 (E_RNA) where: Base-Base interactions energy: -598.159 where: short stacking energy: -240.510 Base-Backbone interact. energy: -1.485 local terms energy: -235.751048 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -791.806346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.806346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.806346 (E_RNA) where: Base-Base interactions energy: -553.617 where: short stacking energy: -245.051 Base-Backbone interact. energy: -0.621 local terms energy: -237.567710 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -74.625 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -776.641298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.641298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.641298 (E_RNA) where: Base-Base interactions energy: -539.189 where: short stacking energy: -232.160 Base-Backbone interact. energy: -1.134 local terms energy: -236.318170 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -72.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -745.150765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.150765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.150765 (E_RNA) where: Base-Base interactions energy: -510.123 where: short stacking energy: -232.909 Base-Backbone interact. energy: -0.649 local terms energy: -234.378398 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -718.298529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.298529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.298529 (E_RNA) where: Base-Base interactions energy: -506.346 where: short stacking energy: -199.888 Base-Backbone interact. energy: -0.165 local terms energy: -211.788074 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -698.882595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.882595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.882595 (E_RNA) where: Base-Base interactions energy: -471.139 where: short stacking energy: -186.908 Base-Backbone interact. energy: -0.766 local terms energy: -226.976912 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -566.842811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842811 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -154.461 Base-Backbone interact. energy: 0.835 local terms energy: -179.755173 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -501.226092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226092 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -137.668 Base-Backbone interact. energy: 1.861 local terms energy: -165.348872 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -24.869 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -199.351065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.351065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.351065 (E_RNA) where: Base-Base interactions energy: -69.481 where: short stacking energy: -56.545 Base-Backbone interact. energy: -0.624 local terms energy: -129.245284 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -857.060716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.060716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.060716 (E_RNA) where: Base-Base interactions energy: -594.003 where: short stacking energy: -251.024 Base-Backbone interact. energy: -1.681 local terms energy: -261.377163 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -847.780148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.780148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.780148 (E_RNA) where: Base-Base interactions energy: -609.791 where: short stacking energy: -239.145 Base-Backbone interact. energy: -0.663 local terms energy: -237.326322 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -814.725560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.725560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.725560 (E_RNA) where: Base-Base interactions energy: -556.813 where: short stacking energy: -234.911 Base-Backbone interact. energy: -1.582 local terms energy: -256.330833 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -71.223 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -779.973173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.973173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.973173 (E_RNA) where: Base-Base interactions energy: -554.508 where: short stacking energy: -240.295 Base-Backbone interact. energy: -1.187 local terms energy: -224.277385 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -762.983161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.983161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.983161 (E_RNA) where: Base-Base interactions energy: -539.685 where: short stacking energy: -227.190 Base-Backbone interact. energy: -0.368 local terms energy: -222.930517 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -731.233146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.233146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.233146 (E_RNA) where: Base-Base interactions energy: -519.425 where: short stacking energy: -212.834 Base-Backbone interact. energy: 0.921 local terms energy: -212.728530 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -691.515129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.515129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.515129 (E_RNA) where: Base-Base interactions energy: -482.954 where: short stacking energy: -202.871 Base-Backbone interact. energy: -0.575 local terms energy: -207.985346 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -591.142548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142548 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -165.295 Base-Backbone interact. energy: -2.095 local terms energy: -199.496058 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -414.732219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.732219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.732219 (E_RNA) where: Base-Base interactions energy: -235.015 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.923 local terms energy: -178.794089 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -22.731 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -196.166211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.166211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.166211 (E_RNA) where: Base-Base interactions energy: -83.778 where: short stacking energy: -64.432 Base-Backbone interact. energy: 0.185 local terms energy: -112.573852 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: 7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -844.502297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.502297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.502297 (E_RNA) where: Base-Base interactions energy: -578.439 where: short stacking energy: -244.015 Base-Backbone interact. energy: -1.221 local terms energy: -264.842080 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -833.590472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.590472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.590472 (E_RNA) where: Base-Base interactions energy: -586.203 where: short stacking energy: -229.538 Base-Backbone interact. energy: -1.299 local terms energy: -246.088680 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -66.183 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -786.761979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.761979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.761979 (E_RNA) where: Base-Base interactions energy: -550.190 where: short stacking energy: -239.636 Base-Backbone interact. energy: -0.141 local terms energy: -236.430802 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -793.016444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.016444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.016444 (E_RNA) where: Base-Base interactions energy: -547.787 where: short stacking energy: -221.655 Base-Backbone interact. energy: -1.234 local terms energy: -243.995515 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -746.932808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.932808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.932808 (E_RNA) where: Base-Base interactions energy: -514.165 where: short stacking energy: -220.895 Base-Backbone interact. energy: 0.294 local terms energy: -233.061421 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -67.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -719.871253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.871253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.871253 (E_RNA) where: Base-Base interactions energy: -504.663 where: short stacking energy: -189.809 Base-Backbone interact. energy: -0.662 local terms energy: -214.546044 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -693.957120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.957120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.957120 (E_RNA) where: Base-Base interactions energy: -502.586 where: short stacking energy: -208.486 Base-Backbone interact. energy: 0.350 local terms energy: -191.720824 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -26.544 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -515.412273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.412273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.412273 (E_RNA) where: Base-Base interactions energy: -344.465 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.564 local terms energy: -170.382758 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -417.088925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.088925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.088925 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -111.683 Base-Backbone interact. energy: 1.160 local terms energy: -164.232384 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -237.650898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.650898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.650898 (E_RNA) where: Base-Base interactions energy: -91.287 where: short stacking energy: -82.592 Base-Backbone interact. energy: -0.606 local terms energy: -145.758098 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -14.380 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -846.690316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.690316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.690316 (E_RNA) where: Base-Base interactions energy: -602.007 where: short stacking energy: -254.264 Base-Backbone interact. energy: -2.442 local terms energy: -242.242108 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -832.520240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.520240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.520240 (E_RNA) where: Base-Base interactions energy: -581.231 where: short stacking energy: -233.400 Base-Backbone interact. energy: -1.648 local terms energy: -249.641714 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -64.747 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: 445 Temperature: 1.000000 Total energy: -806.802814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.802814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.802814 (E_RNA) where: Base-Base interactions energy: -558.233 where: short stacking energy: -240.536 Base-Backbone interact. energy: -0.327 local terms energy: -248.243210 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -68.695 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -791.533826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.533826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.533826 (E_RNA) where: Base-Base interactions energy: -551.832 where: short stacking energy: -228.846 Base-Backbone interact. energy: 0.982 local terms energy: -240.683885 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -72.239 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -738.035854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.035854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.035854 (E_RNA) where: Base-Base interactions energy: -501.183 where: short stacking energy: -222.767 Base-Backbone interact. energy: -1.210 local terms energy: -235.643226 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -713.668051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.668051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.668051 (E_RNA) where: Base-Base interactions energy: -499.675 where: short stacking energy: -204.391 Base-Backbone interact. energy: -0.461 local terms energy: -213.532336 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -711.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.659051 (E_RNA) where: Base-Base interactions energy: -502.609 where: short stacking energy: -200.269 Base-Backbone interact. energy: -1.154 local terms energy: -207.895532 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -526.723560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.723560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723560 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -150.493 Base-Backbone interact. energy: -1.004 local terms energy: -168.014417 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -452.547084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.547084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.547084 (E_RNA) where: Base-Base interactions energy: -282.250 where: short stacking energy: -135.451 Base-Backbone interact. energy: -1.686 local terms energy: -168.611254 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -209.845420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.845420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.845420 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -54.163 Base-Backbone interact. energy: -0.265 local terms energy: -144.814693 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: 2.887 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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -838.602078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.602078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.602078 (E_RNA) where: Base-Base interactions energy: -589.929 where: short stacking energy: -242.207 Base-Backbone interact. energy: -1.077 local terms energy: -247.596055 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -73.997 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -843.907174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.907174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.907174 (E_RNA) where: Base-Base interactions energy: -579.383 where: short stacking energy: -226.838 Base-Backbone interact. energy: -0.898 local terms energy: -263.626008 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -69.674 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: 446 Temperature: 1.000000 Total energy: -818.369246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.369246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.369246 (E_RNA) where: Base-Base interactions energy: -567.317 where: short stacking energy: -239.150 Base-Backbone interact. energy: -0.568 local terms energy: -250.484253 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -38.079 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -764.607543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.607543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.607543 (E_RNA) where: Base-Base interactions energy: -550.228 where: short stacking energy: -227.908 Base-Backbone interact. energy: 0.062 local terms energy: -214.441165 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -64.006 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -737.441987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.441987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.441987 (E_RNA) where: Base-Base interactions energy: -506.934 where: short stacking energy: -221.600 Base-Backbone interact. energy: -0.131 local terms energy: -230.377455 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -749.467575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.467575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.467575 (E_RNA) where: Base-Base interactions energy: -512.203 where: short stacking energy: -224.260 Base-Backbone interact. energy: 0.044 local terms energy: -237.307835 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -67.177 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: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -708.107799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.107799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.107799 (E_RNA) where: Base-Base interactions energy: -507.946 where: short stacking energy: -196.451 Base-Backbone interact. energy: -1.287 local terms energy: -198.874394 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -514.877147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.877147 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -142.087 Base-Backbone interact. energy: 1.555 local terms energy: -168.207017 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -29.834 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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -465.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.334181 (E_RNA) where: Base-Base interactions energy: -285.065 where: short stacking energy: -126.088 Base-Backbone interact. energy: 0.888 local terms energy: -181.157596 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -206.002502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.002502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.002502 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.422 local terms energy: -143.041818 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -0.377 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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -858.825787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.825787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.825787 (E_RNA) where: Base-Base interactions energy: -602.150 where: short stacking energy: -247.567 Base-Backbone interact. energy: 1.322 local terms energy: -257.997833 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -845.363167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.363167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.363167 (E_RNA) where: Base-Base interactions energy: -594.076 where: short stacking energy: -239.134 Base-Backbone interact. energy: -1.817 local terms energy: -249.470513 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -819.974895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.974895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.974895 (E_RNA) where: Base-Base interactions energy: -584.142 where: short stacking energy: -241.914 Base-Backbone interact. energy: -0.732 local terms energy: -235.101441 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -797.083893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.083893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.083893 (E_RNA) where: Base-Base interactions energy: -555.425 where: short stacking energy: -244.792 Base-Backbone interact. energy: -0.401 local terms energy: -241.258624 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -68.953 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -733.440526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.440526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.440526 (E_RNA) where: Base-Base interactions energy: -505.210 where: short stacking energy: -206.575 Base-Backbone interact. energy: 0.119 local terms energy: -228.349920 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -58.613 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: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -737.500287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.500287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.500287 (E_RNA) where: Base-Base interactions energy: -516.408 where: short stacking energy: -225.710 Base-Backbone interact. energy: -0.450 local terms energy: -220.642477 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -704.148644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.148644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.148644 (E_RNA) where: Base-Base interactions energy: -476.022 where: short stacking energy: -206.836 Base-Backbone interact. energy: -1.140 local terms energy: -226.986285 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -67.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -469.195882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.195882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.195882 (E_RNA) where: Base-Base interactions energy: -301.006 where: short stacking energy: -131.426 Base-Backbone interact. energy: 0.375 local terms energy: -168.565087 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -525.748748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.748748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.748748 (E_RNA) where: Base-Base interactions energy: -345.388 where: short stacking energy: -155.315 Base-Backbone interact. energy: 0.382 local terms energy: -180.742304 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -218.345155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.345155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.345155 (E_RNA) where: Base-Base interactions energy: -92.618 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.858 local terms energy: -124.869511 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: 3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -845.869269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.869269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.869269 (E_RNA) where: Base-Base interactions energy: -596.743 where: short stacking energy: -260.801 Base-Backbone interact. energy: -0.848 local terms energy: -248.278376 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -863.838387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.838387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.838387 (E_RNA) where: Base-Base interactions energy: -613.419 where: short stacking energy: -251.785 Base-Backbone interact. energy: -1.198 local terms energy: -249.221016 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -64.374 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -803.727823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.727823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.727823 (E_RNA) where: Base-Base interactions energy: -542.713 where: short stacking energy: -229.929 Base-Backbone interact. energy: -0.027 local terms energy: -260.988607 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -74.106 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -806.426557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.426557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.426557 (E_RNA) where: Base-Base interactions energy: -572.061 where: short stacking energy: -233.613 Base-Backbone interact. energy: -0.293 local terms energy: -234.072997 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -735.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.474881 (E_RNA) where: Base-Base interactions energy: -524.894 where: short stacking energy: -215.280 Base-Backbone interact. energy: 0.378 local terms energy: -210.959369 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -721.327442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.327442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.327442 (E_RNA) where: Base-Base interactions energy: -498.334 where: short stacking energy: -211.353 Base-Backbone interact. energy: -0.723 local terms energy: -222.270942 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -61.133 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -687.646431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.646431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.646431 (E_RNA) where: Base-Base interactions energy: -476.191 where: short stacking energy: -204.993 Base-Backbone interact. energy: -0.829 local terms energy: -210.626040 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -488.554340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.554340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554340 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -138.013 Base-Backbone interact. energy: -1.110 local terms energy: -166.137926 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -18.902 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: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -542.647283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.647283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647283 (E_RNA) where: Base-Base interactions energy: -349.698 where: short stacking energy: -166.285 Base-Backbone interact. energy: 3.483 local terms energy: -196.432721 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -220.689824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689824 (E_RNA) where: Base-Base interactions energy: -86.145 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.533 local terms energy: -134.011515 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -847.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.091696 (E_RNA) where: Base-Base interactions energy: -596.827 where: short stacking energy: -248.413 Base-Backbone interact. energy: -0.610 local terms energy: -249.654146 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -804.925099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.925099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.925099 (E_RNA) where: Base-Base interactions energy: -569.145 where: short stacking energy: -244.542 Base-Backbone interact. energy: -0.091 local terms energy: -235.689277 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -832.962249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.962249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.962249 (E_RNA) where: Base-Base interactions energy: -598.788 where: short stacking energy: -237.700 Base-Backbone interact. energy: -1.602 local terms energy: -232.571887 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -65.522 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -785.750441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.750441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.750441 (E_RNA) where: Base-Base interactions energy: -556.057 where: short stacking energy: -233.121 Base-Backbone interact. energy: -0.461 local terms energy: -229.232410 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -69.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -727.524407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.524407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.524407 (E_RNA) where: Base-Base interactions energy: -494.526 where: short stacking energy: -197.574 Base-Backbone interact. energy: -1.357 local terms energy: -231.641040 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -54.582 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -715.385664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.385664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.385664 (E_RNA) where: Base-Base interactions energy: -507.503 where: short stacking energy: -216.846 Base-Backbone interact. energy: -1.686 local terms energy: -206.197232 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -647.086128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.086128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.086128 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -184.773 Base-Backbone interact. energy: -0.390 local terms energy: -204.638780 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -521.747997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.747997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.747997 (E_RNA) where: Base-Base interactions energy: -342.201 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.726 local terms energy: -178.821035 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -479.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.449722 (E_RNA) where: Base-Base interactions energy: -296.015 where: short stacking energy: -117.826 Base-Backbone interact. energy: 0.519 local terms energy: -183.953554 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -223.125231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.125231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.125231 (E_RNA) where: Base-Base interactions energy: -89.128 where: short stacking energy: -69.868 Base-Backbone interact. energy: 3.060 local terms energy: -137.057798 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -843.667197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.667197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.667197 (E_RNA) where: Base-Base interactions energy: -576.702 where: short stacking energy: -253.322 Base-Backbone interact. energy: -0.936 local terms energy: -266.029328 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -74.336 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -830.886126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.886126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.886126 (E_RNA) where: Base-Base interactions energy: -567.309 where: short stacking energy: -250.084 Base-Backbone interact. energy: -0.134 local terms energy: -263.443811 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -74.408 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -828.093088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.093088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.093088 (E_RNA) where: Base-Base interactions energy: -588.443 where: short stacking energy: -233.497 Base-Backbone interact. energy: -1.780 local terms energy: -237.870312 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -70.617 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -793.507601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.507601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.507601 (E_RNA) where: Base-Base interactions energy: -551.032 where: short stacking energy: -224.568 Base-Backbone interact. energy: -0.552 local terms energy: -241.923275 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -750.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.857081 (E_RNA) where: Base-Base interactions energy: -518.345 where: short stacking energy: -230.990 Base-Backbone interact. energy: -0.237 local terms energy: -232.275199 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -37.220 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: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -709.684801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.684801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.684801 (E_RNA) where: Base-Base interactions energy: -490.961 where: short stacking energy: -204.620 Base-Backbone interact. energy: -0.536 local terms energy: -218.188278 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -665.069382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.069382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.069382 (E_RNA) where: Base-Base interactions energy: -453.602 where: short stacking energy: -201.388 Base-Backbone interact. energy: 4.035 local terms energy: -215.502904 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -56.823 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -525.447907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.447907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.447907 (E_RNA) where: Base-Base interactions energy: -345.133 where: short stacking energy: -154.298 Base-Backbone interact. energy: 0.180 local terms energy: -180.494594 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -465.266183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.266183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.266183 (E_RNA) where: Base-Base interactions energy: -296.960 where: short stacking energy: -127.513 Base-Backbone interact. energy: 0.322 local terms energy: -168.628920 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -21.674 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -206.029594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.029594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.029594 (E_RNA) where: Base-Base interactions energy: -76.745 where: short stacking energy: -67.821 Base-Backbone interact. energy: -1.012 local terms energy: -128.272742 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: 0.460 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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -846.832923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.832923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.832923 (E_RNA) where: Base-Base interactions energy: -581.370 where: short stacking energy: -244.648 Base-Backbone interact. energy: 0.940 local terms energy: -266.402964 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -841.776185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.776185 (E_RNA) where: Base-Base interactions energy: -594.749 where: short stacking energy: -229.204 Base-Backbone interact. energy: -2.515 local terms energy: -244.512441 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -67.928 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -800.142012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.142012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.142012 (E_RNA) where: Base-Base interactions energy: -546.199 where: short stacking energy: -235.298 Base-Backbone interact. energy: -0.246 local terms energy: -253.697518 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -66.249 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -783.617755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.617755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.617755 (E_RNA) where: Base-Base interactions energy: -552.726 where: short stacking energy: -225.989 Base-Backbone interact. energy: -0.745 local terms energy: -230.147101 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -65.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -766.121914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.121914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.121914 (E_RNA) where: Base-Base interactions energy: -542.022 where: short stacking energy: -233.550 Base-Backbone interact. energy: 1.713 local terms energy: -225.813201 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -700.192509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.192509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.192509 (E_RNA) where: Base-Base interactions energy: -485.704 where: short stacking energy: -211.936 Base-Backbone interact. energy: -0.824 local terms energy: -213.664595 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -670.733148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.733148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.733148 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -196.414 Base-Backbone interact. energy: -0.067 local terms energy: -202.407761 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -498.162698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.162698 (E_RNA) where: Base-Base interactions energy: -322.319 where: short stacking energy: -157.758 Base-Backbone interact. energy: -1.130 local terms energy: -174.713488 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -520.552760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.552760 (E_RNA) where: Base-Base interactions energy: -342.452 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.486 local terms energy: -177.614229 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -36.454 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -228.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.999958 (E_RNA) where: Base-Base interactions energy: -94.861 where: short stacking energy: -77.616 Base-Backbone interact. energy: 1.022 local terms energy: -135.160756 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -849.344869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.344869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.344869 (E_RNA) where: Base-Base interactions energy: -592.013 where: short stacking energy: -253.055 Base-Backbone interact. energy: 0.183 local terms energy: -257.514483 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -69.816 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -857.613124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.613124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.613124 (E_RNA) where: Base-Base interactions energy: -601.492 where: short stacking energy: -252.922 Base-Backbone interact. energy: -0.542 local terms energy: -255.578880 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -73.066 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -797.229950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.229950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.229950 (E_RNA) where: Base-Base interactions energy: -544.164 where: short stacking energy: -239.310 Base-Backbone interact. energy: 0.005 local terms energy: -253.071041 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -72.103 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -794.667793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.667793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.667793 (E_RNA) where: Base-Base interactions energy: -557.887 where: short stacking energy: -231.273 Base-Backbone interact. energy: -1.442 local terms energy: -235.338126 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -755.178720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.178720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.178720 (E_RNA) where: Base-Base interactions energy: -518.874 where: short stacking energy: -209.805 Base-Backbone interact. energy: -1.717 local terms energy: -234.587175 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -703.879700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.879700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.879700 (E_RNA) where: Base-Base interactions energy: -485.559 where: short stacking energy: -213.984 Base-Backbone interact. energy: -0.758 local terms energy: -217.563038 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -60.717 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: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -690.170112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.170112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.170112 (E_RNA) where: Base-Base interactions energy: -494.741 where: short stacking energy: -196.340 Base-Backbone interact. energy: -1.494 local terms energy: -193.934814 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -493.261263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.261263 (E_RNA) where: Base-Base interactions energy: -313.925 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.050 local terms energy: -179.285885 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -510.259011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.259011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.259011 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.691 local terms energy: -172.721722 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -28.823 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: 452 Temperature: 1.350000 Total energy: -210.423363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.423363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.423363 (E_RNA) where: Base-Base interactions energy: -79.226 where: short stacking energy: -65.237 Base-Backbone interact. energy: 0.975 local terms energy: -132.171387 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: 2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -840.225757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.225757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.225757 (E_RNA) where: Base-Base interactions energy: -587.694 where: short stacking energy: -249.068 Base-Backbone interact. energy: -0.152 local terms energy: -252.379714 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -840.270665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.270665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.270665 (E_RNA) where: Base-Base interactions energy: -585.233 where: short stacking energy: -244.304 Base-Backbone interact. energy: -0.692 local terms energy: -254.346196 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -802.240403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.240403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.240403 (E_RNA) where: Base-Base interactions energy: -555.174 where: short stacking energy: -241.724 Base-Backbone interact. energy: -0.900 local terms energy: -246.166432 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -68.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -814.238725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.238725 (E_RNA) where: Base-Base interactions energy: -576.735 where: short stacking energy: -241.717 Base-Backbone interact. energy: 2.031 local terms energy: -239.534421 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -754.309140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.309140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.309140 (E_RNA) where: Base-Base interactions energy: -518.966 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.837 local terms energy: -234.506367 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -715.041751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.041751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.041751 (E_RNA) where: Base-Base interactions energy: -505.756 where: short stacking energy: -195.085 Base-Backbone interact. energy: -1.512 local terms energy: -207.774327 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -48.877 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -698.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.022820 (E_RNA) where: Base-Base interactions energy: -472.030 where: short stacking energy: -210.244 Base-Backbone interact. energy: -0.837 local terms energy: -225.155790 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -540.406180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406180 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.416 local terms energy: -177.403586 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -37.912 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -466.230595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.230595 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.491 local terms energy: -165.306902 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.670 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -201.433176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433176 (E_RNA) where: Base-Base interactions energy: -67.432 where: short stacking energy: -57.112 Base-Backbone interact. energy: 1.216 local terms energy: -135.216476 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -850.376770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.376770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.376770 (E_RNA) where: Base-Base interactions energy: -599.111 where: short stacking energy: -235.180 Base-Backbone interact. energy: -0.537 local terms energy: -250.729156 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -68.023 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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -860.117524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.117524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.117524 (E_RNA) where: Base-Base interactions energy: -610.711 where: short stacking energy: -248.972 Base-Backbone interact. energy: 0.104 local terms energy: -249.510919 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -72.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -814.629239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.629239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.629239 (E_RNA) where: Base-Base interactions energy: -568.807 where: short stacking energy: -222.022 Base-Backbone interact. energy: -0.857 local terms energy: -244.964977 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -775.683218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.683218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.683218 (E_RNA) where: Base-Base interactions energy: -538.648 where: short stacking energy: -241.520 Base-Backbone interact. energy: -0.670 local terms energy: -236.365187 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -71.043 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -754.737266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.737266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.737266 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -226.240 Base-Backbone interact. energy: -0.880 local terms energy: -238.964052 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -694.708984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.708984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.708984 (E_RNA) where: Base-Base interactions energy: -490.481 where: short stacking energy: -207.013 Base-Backbone interact. energy: 0.609 local terms energy: -204.837144 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -690.983767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.983767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.983767 (E_RNA) where: Base-Base interactions energy: -487.625 where: short stacking energy: -211.905 Base-Backbone interact. energy: -1.077 local terms energy: -202.282195 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -579.173547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173547 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -160.559 Base-Backbone interact. energy: 0.133 local terms energy: -195.457427 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -406.808263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.808263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.808263 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.352 local terms energy: -144.425330 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -23.242 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -228.621649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.621649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.621649 (E_RNA) where: Base-Base interactions energy: -91.681 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.762 local terms energy: -136.178680 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: 0.537 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -850.360223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.360223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.360223 (E_RNA) where: Base-Base interactions energy: -593.626 where: short stacking energy: -235.934 Base-Backbone interact. energy: 0.175 local terms energy: -256.909036 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -73.376 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -836.664630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.664630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.664630 (E_RNA) where: Base-Base interactions energy: -595.888 where: short stacking energy: -247.909 Base-Backbone interact. energy: 0.962 local terms energy: -241.738715 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -814.206748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.206748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.206748 (E_RNA) where: Base-Base interactions energy: -559.160 where: short stacking energy: -247.397 Base-Backbone interact. energy: 0.192 local terms energy: -255.238496 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -74.091 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: 455 Temperature: 1.050000 Total energy: -769.595659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.595659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.595659 (E_RNA) where: Base-Base interactions energy: -538.512 where: short stacking energy: -229.634 Base-Backbone interact. energy: 1.856 local terms energy: -232.939727 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -70.079 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -751.771601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.771601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.771601 (E_RNA) where: Base-Base interactions energy: -519.276 where: short stacking energy: -230.280 Base-Backbone interact. energy: 0.236 local terms energy: -232.731132 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -63.530 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -728.789031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.789031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.789031 (E_RNA) where: Base-Base interactions energy: -514.723 where: short stacking energy: -202.530 Base-Backbone interact. energy: 0.602 local terms energy: -214.667755 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -696.547687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.547687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.547687 (E_RNA) where: Base-Base interactions energy: -484.996 where: short stacking energy: -200.674 Base-Backbone interact. energy: 0.307 local terms energy: -211.858559 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -61.946 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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -567.440839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440839 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -168.326 Base-Backbone interact. energy: 0.231 local terms energy: -155.640429 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -403.355315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.355315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.355315 (E_RNA) where: Base-Base interactions energy: -236.658 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.339 local terms energy: -166.358455 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -226.980064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.980064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.980064 (E_RNA) where: Base-Base interactions energy: -99.519 where: short stacking energy: -72.061 Base-Backbone interact. energy: 0.994 local terms energy: -128.454435 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: 5.999 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -861.362483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.362483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.362483 (E_RNA) where: Base-Base interactions energy: -617.060 where: short stacking energy: -254.353 Base-Backbone interact. energy: -1.139 local terms energy: -243.162844 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -831.455571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.455571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.455571 (E_RNA) where: Base-Base interactions energy: -591.032 where: short stacking energy: -247.632 Base-Backbone interact. energy: -0.691 local terms energy: -239.732805 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -69.583 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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -822.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.361791 (E_RNA) where: Base-Base interactions energy: -569.465 where: short stacking energy: -243.608 Base-Backbone interact. energy: -0.567 local terms energy: -252.330578 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -74.950 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -773.094795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.094795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.094795 (E_RNA) where: Base-Base interactions energy: -537.752 where: short stacking energy: -228.249 Base-Backbone interact. energy: -0.388 local terms energy: -234.954682 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -741.063284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.063284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.063284 (E_RNA) where: Base-Base interactions energy: -529.777 where: short stacking energy: -213.751 Base-Backbone interact. energy: -0.347 local terms energy: -210.939606 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -57.575 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -750.184773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.184773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.184773 (E_RNA) where: Base-Base interactions energy: -521.242 where: short stacking energy: -212.665 Base-Backbone interact. energy: -1.995 local terms energy: -226.948081 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.824 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -682.778712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.778712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.778712 (E_RNA) where: Base-Base interactions energy: -478.871 where: short stacking energy: -206.945 Base-Backbone interact. energy: -0.485 local terms energy: -203.422644 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -58.917 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -578.284354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284354 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.975 local terms energy: -187.577281 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -433.801309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.801309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.801309 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -123.712 Base-Backbone interact. energy: -2.337 local terms energy: -163.080957 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -213.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.276811 (E_RNA) where: Base-Base interactions energy: -69.865 where: short stacking energy: -59.673 Base-Backbone interact. energy: 3.325 local terms energy: -146.736876 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -864.608848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.608848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.608848 (E_RNA) where: Base-Base interactions energy: -602.670 where: short stacking energy: -244.172 Base-Backbone interact. energy: 0.249 local terms energy: -262.187542 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -839.019502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.019502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.019502 (E_RNA) where: Base-Base interactions energy: -578.748 where: short stacking energy: -237.900 Base-Backbone interact. energy: -0.208 local terms energy: -260.063946 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -800.957202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.957202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.957202 (E_RNA) where: Base-Base interactions energy: -555.197 where: short stacking energy: -242.659 Base-Backbone interact. energy: 0.757 local terms energy: -246.517637 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -70.307 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -795.190983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.190983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.190983 (E_RNA) where: Base-Base interactions energy: -559.550 where: short stacking energy: -251.735 Base-Backbone interact. energy: 1.660 local terms energy: -237.300621 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -735.134733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.134733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.134733 (E_RNA) where: Base-Base interactions energy: -514.199 where: short stacking energy: -221.748 Base-Backbone interact. energy: 1.624 local terms energy: -222.559286 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -719.987985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.987985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.987985 (E_RNA) where: Base-Base interactions energy: -499.299 where: short stacking energy: -224.896 Base-Backbone interact. energy: -0.252 local terms energy: -220.437137 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -66.791 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -681.159821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.159821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.159821 (E_RNA) where: Base-Base interactions energy: -479.615 where: short stacking energy: -203.207 Base-Backbone interact. energy: -1.231 local terms energy: -200.313741 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -52.214 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -539.508916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508916 (E_RNA) where: Base-Base interactions energy: -350.713 where: short stacking energy: -157.421 Base-Backbone interact. energy: -2.052 local terms energy: -186.744227 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -32.162 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -419.756149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.756149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.756149 (E_RNA) where: Base-Base interactions energy: -275.065 where: short stacking energy: -136.519 Base-Backbone interact. energy: -1.737 local terms energy: -142.953793 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -18.775 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -210.660808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.660808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.660808 (E_RNA) where: Base-Base interactions energy: -84.323 where: short stacking energy: -72.440 Base-Backbone interact. energy: 1.765 local terms energy: -128.102732 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -850.330794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.330794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.330794 (E_RNA) where: Base-Base interactions energy: -605.687 where: short stacking energy: -249.468 Base-Backbone interact. energy: -0.401 local terms energy: -244.243025 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -859.997804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.997804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.997804 (E_RNA) where: Base-Base interactions energy: -607.208 where: short stacking energy: -244.481 Base-Backbone interact. energy: 0.919 local terms energy: -253.709214 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -66.797 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -814.224278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.224278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.224278 (E_RNA) where: Base-Base interactions energy: -552.093 where: short stacking energy: -228.939 Base-Backbone interact. energy: -1.527 local terms energy: -260.604281 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -72.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -808.702614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.702614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.702614 (E_RNA) where: Base-Base interactions energy: -566.477 where: short stacking energy: -239.790 Base-Backbone interact. energy: -0.718 local terms energy: -241.508003 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -718.265078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.265078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.265078 (E_RNA) where: Base-Base interactions energy: -503.363 where: short stacking energy: -203.840 Base-Backbone interact. energy: -0.519 local terms energy: -214.382326 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -684.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.363182 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -188.992 Base-Backbone interact. energy: -0.374 local terms energy: -211.982827 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -666.305532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.305532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.305532 (E_RNA) where: Base-Base interactions energy: -472.057 where: short stacking energy: -200.393 Base-Backbone interact. energy: 1.084 local terms energy: -195.332080 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -555.183382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.183382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.183382 (E_RNA) where: Base-Base interactions energy: -369.697 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.993 local terms energy: -184.493533 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -406.710436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.710436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.710436 (E_RNA) where: Base-Base interactions energy: -252.922 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.668 local terms energy: -153.120269 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -24.308 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -209.322380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.322380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.322380 (E_RNA) where: Base-Base interactions energy: -77.013 where: short stacking energy: -58.691 Base-Backbone interact. energy: 0.930 local terms energy: -133.239651 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -856.755401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.755401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.755401 (E_RNA) where: Base-Base interactions energy: -600.760 where: short stacking energy: -252.577 Base-Backbone interact. energy: -1.586 local terms energy: -254.409232 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -78.486 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -842.729616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.729616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.729616 (E_RNA) where: Base-Base interactions energy: -591.205 where: short stacking energy: -236.813 Base-Backbone interact. energy: -1.189 local terms energy: -250.336130 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -808.572259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.572259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.572259 (E_RNA) where: Base-Base interactions energy: -564.644 where: short stacking energy: -232.667 Base-Backbone interact. energy: -1.002 local terms energy: -242.925950 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -772.821737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.821737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.821737 (E_RNA) where: Base-Base interactions energy: -525.398 where: short stacking energy: -233.276 Base-Backbone interact. energy: -0.152 local terms energy: -247.271840 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -788.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.912051 (E_RNA) where: Base-Base interactions energy: -550.736 where: short stacking energy: -233.092 Base-Backbone interact. energy: -1.923 local terms energy: -236.252621 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -69.972 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -674.634049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.634049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.634049 (E_RNA) where: Base-Base interactions energy: -480.584 where: short stacking energy: -200.083 Base-Backbone interact. energy: -1.228 local terms energy: -192.821507 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -711.878231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.878231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.878231 (E_RNA) where: Base-Base interactions energy: -495.714 where: short stacking energy: -194.117 Base-Backbone interact. energy: 0.261 local terms energy: -216.425246 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -587.969692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969692 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -165.357 Base-Backbone interact. energy: -1.157 local terms energy: -199.115009 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -427.890021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.890021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.890021 (E_RNA) where: Base-Base interactions energy: -268.734 where: short stacking energy: -130.772 Base-Backbone interact. energy: 4.643 local terms energy: -163.799352 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -194.378579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.378579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.378579 (E_RNA) where: Base-Base interactions energy: -69.014 where: short stacking energy: -54.880 Base-Backbone interact. energy: 0.998 local terms energy: -126.363228 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: 5.166 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -841.164073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.164073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.164073 (E_RNA) where: Base-Base interactions energy: -588.515 where: short stacking energy: -238.737 Base-Backbone interact. energy: -1.101 local terms energy: -251.548052 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -831.800009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.800009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.800009 (E_RNA) where: Base-Base interactions energy: -584.738 where: short stacking energy: -242.210 Base-Backbone interact. energy: 0.021 local terms energy: -247.083508 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -69.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -818.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.879007 (E_RNA) where: Base-Base interactions energy: -582.928 where: short stacking energy: -241.972 Base-Backbone interact. energy: 3.730 local terms energy: -239.680668 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -762.268442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.268442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.268442 (E_RNA) where: Base-Base interactions energy: -530.665 where: short stacking energy: -239.620 Base-Backbone interact. energy: -0.400 local terms energy: -231.203160 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -783.019667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.019667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.019667 (E_RNA) where: Base-Base interactions energy: -556.044 where: short stacking energy: -221.670 Base-Backbone interact. energy: -0.279 local terms energy: -226.696543 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -29.787 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -685.967618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.967618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.967618 (E_RNA) where: Base-Base interactions energy: -480.764 where: short stacking energy: -202.369 Base-Backbone interact. energy: 0.998 local terms energy: -206.200976 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -45.409 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -686.232250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.232250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.232250 (E_RNA) where: Base-Base interactions energy: -456.029 where: short stacking energy: -196.679 Base-Backbone interact. energy: 0.320 local terms energy: -230.522673 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -57.920 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -577.561940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561940 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.642 local terms energy: -199.147933 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -41.682 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: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -432.622606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.622606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.622606 (E_RNA) where: Base-Base interactions energy: -268.841 where: short stacking energy: -124.709 Base-Backbone interact. energy: -1.819 local terms energy: -161.963102 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -210.167324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.167324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.167324 (E_RNA) where: Base-Base interactions energy: -71.640 where: short stacking energy: -61.683 Base-Backbone interact. energy: -1.083 local terms energy: -137.444929 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -849.661163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.661163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.661163 (E_RNA) where: Base-Base interactions energy: -594.051 where: short stacking energy: -246.289 Base-Backbone interact. energy: -2.498 local terms energy: -253.112090 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -825.496665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.496665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.496665 (E_RNA) where: Base-Base interactions energy: -584.920 where: short stacking energy: -236.518 Base-Backbone interact. energy: -0.740 local terms energy: -239.837255 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -823.145166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.145166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.145166 (E_RNA) where: Base-Base interactions energy: -563.620 where: short stacking energy: -232.987 Base-Backbone interact. energy: -2.294 local terms energy: -257.231004 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -70.377 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -801.854140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.854140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.854140 (E_RNA) where: Base-Base interactions energy: -560.375 where: short stacking energy: -240.100 Base-Backbone interact. energy: -0.883 local terms energy: -240.596731 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -67.665 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -746.205744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.205744 (E_RNA) where: Base-Base interactions energy: -515.695 where: short stacking energy: -220.016 Base-Backbone interact. energy: -1.339 local terms energy: -229.171901 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -67.761 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -719.059289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.059289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.059289 (E_RNA) where: Base-Base interactions energy: -503.132 where: short stacking energy: -219.844 Base-Backbone interact. energy: -0.242 local terms energy: -215.686002 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -60.801 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -702.639359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.639359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.639359 (E_RNA) where: Base-Base interactions energy: -482.509 where: short stacking energy: -206.199 Base-Backbone interact. energy: -0.152 local terms energy: -219.978471 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -58.112 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: 461 Temperature: 1.250000 Total energy: -543.167820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167820 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -160.925 Base-Backbone interact. energy: 1.064 local terms energy: -177.323888 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -36.485 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -415.139801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.139801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.139801 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -130.298 Base-Backbone interact. energy: 1.557 local terms energy: -146.129085 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -203.862792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.862792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.862792 (E_RNA) where: Base-Base interactions energy: -74.457 where: short stacking energy: -69.559 Base-Backbone interact. energy: -1.885 local terms energy: -127.521611 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -871.869584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.869584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.869584 (E_RNA) where: Base-Base interactions energy: -615.813 where: short stacking energy: -254.519 Base-Backbone interact. energy: -0.896 local terms energy: -255.160128 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -73.583 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -833.477970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.477970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.477970 (E_RNA) where: Base-Base interactions energy: -586.928 where: short stacking energy: -236.724 Base-Backbone interact. energy: 0.114 local terms energy: -246.663923 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -68.181 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -837.152960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.152960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.152960 (E_RNA) where: Base-Base interactions energy: -577.920 where: short stacking energy: -232.836 Base-Backbone interact. energy: -0.539 local terms energy: -258.694288 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -75.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -782.954434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.954434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.954434 (E_RNA) where: Base-Base interactions energy: -543.445 where: short stacking energy: -215.048 Base-Backbone interact. energy: 2.739 local terms energy: -242.247707 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -35.608 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -738.217030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.217030 (E_RNA) where: Base-Base interactions energy: -523.755 where: short stacking energy: -225.038 Base-Backbone interact. energy: -0.506 local terms energy: -213.955856 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -63.536 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -722.779661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.779661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.779661 (E_RNA) where: Base-Base interactions energy: -517.012 where: short stacking energy: -199.322 Base-Backbone interact. energy: 0.472 local terms energy: -206.239926 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -699.784979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.784979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.784979 (E_RNA) where: Base-Base interactions energy: -484.061 where: short stacking energy: -207.805 Base-Backbone interact. energy: -0.679 local terms energy: -215.044956 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -567.932303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932303 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -162.300 Base-Backbone interact. energy: -1.587 local terms energy: -176.904588 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -469.465160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.465160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.465160 (E_RNA) where: Base-Base interactions energy: -311.670 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.101 local terms energy: -157.693745 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -207.508845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.508845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.508845 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -68.612 Base-Backbone interact. energy: 0.960 local terms energy: -132.181422 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -4.328 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -853.513581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.513581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.513581 (E_RNA) where: Base-Base interactions energy: -593.774 where: short stacking energy: -243.473 Base-Backbone interact. energy: 1.227 local terms energy: -260.966129 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -71.068 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -835.701484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.701484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.701484 (E_RNA) where: Base-Base interactions energy: -595.110 where: short stacking energy: -242.926 Base-Backbone interact. energy: -0.202 local terms energy: -240.389362 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -66.888 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -815.335265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.335265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.335265 (E_RNA) where: Base-Base interactions energy: -561.869 where: short stacking energy: -232.682 Base-Backbone interact. energy: -0.660 local terms energy: -252.806306 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -71.479 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: 463 Temperature: 1.050000 Total energy: -792.087743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.087743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.087743 (E_RNA) where: Base-Base interactions energy: -552.876 where: short stacking energy: -235.256 Base-Backbone interact. energy: -0.257 local terms energy: -238.954250 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -66.611 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -747.247945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.247945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.247945 (E_RNA) where: Base-Base interactions energy: -535.433 where: short stacking energy: -239.133 Base-Backbone interact. energy: -1.394 local terms energy: -210.420440 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -66.716 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -727.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.908611 (E_RNA) where: Base-Base interactions energy: -494.391 where: short stacking energy: -218.136 Base-Backbone interact. energy: -0.107 local terms energy: -233.410853 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -62.541 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -697.964867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.964867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.964867 (E_RNA) where: Base-Base interactions energy: -496.548 where: short stacking energy: -200.376 Base-Backbone interact. energy: -0.806 local terms energy: -200.610972 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -58.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -571.415692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415692 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.035 local terms energy: -177.298049 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -452.463201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.463201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.463201 (E_RNA) where: Base-Base interactions energy: -293.407 where: short stacking energy: -133.641 Base-Backbone interact. energy: -0.393 local terms energy: -158.663616 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -22.211 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -211.422757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.422757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.422757 (E_RNA) where: Base-Base interactions energy: -68.688 where: short stacking energy: -64.810 Base-Backbone interact. energy: 0.506 local terms energy: -143.240590 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -848.759043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.759043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.759043 (E_RNA) where: Base-Base interactions energy: -593.337 where: short stacking energy: -241.306 Base-Backbone interact. energy: -0.563 local terms energy: -254.858766 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -837.959290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.959290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.959290 (E_RNA) where: Base-Base interactions energy: -588.898 where: short stacking energy: -239.826 Base-Backbone interact. energy: 0.124 local terms energy: -249.184694 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -803.088550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.088550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.088550 (E_RNA) where: Base-Base interactions energy: -558.358 where: short stacking energy: -220.837 Base-Backbone interact. energy: -1.099 local terms energy: -243.632121 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -795.054776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.054776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.054776 (E_RNA) where: Base-Base interactions energy: -574.064 where: short stacking energy: -223.889 Base-Backbone interact. energy: -0.937 local terms energy: -220.053975 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -71.413 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -736.524860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.524860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.524860 (E_RNA) where: Base-Base interactions energy: -516.538 where: short stacking energy: -221.694 Base-Backbone interact. energy: -0.117 local terms energy: -219.869947 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -722.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.004993 (E_RNA) where: Base-Base interactions energy: -489.848 where: short stacking energy: -207.387 Base-Backbone interact. energy: -2.339 local terms energy: -229.818015 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -61.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -711.106056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.106056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.106056 (E_RNA) where: Base-Base interactions energy: -487.294 where: short stacking energy: -201.722 Base-Backbone interact. energy: -1.188 local terms energy: -222.624178 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -534.944663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944663 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.179 local terms energy: -182.168205 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -427.291004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.291004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.291004 (E_RNA) where: Base-Base interactions energy: -259.507 where: short stacking energy: -114.590 Base-Backbone interact. energy: 0.626 local terms energy: -168.409448 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -217.310199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.310199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.310199 (E_RNA) where: Base-Base interactions energy: -89.737 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.437 local terms energy: -127.136611 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: 4.263 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -828.054942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.054942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.054942 (E_RNA) where: Base-Base interactions energy: -573.973 where: short stacking energy: -233.019 Base-Backbone interact. energy: -0.672 local terms energy: -253.409876 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -816.350298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.350298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.350298 (E_RNA) where: Base-Base interactions energy: -570.593 where: short stacking energy: -242.585 Base-Backbone interact. energy: 1.505 local terms energy: -247.262826 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -38.714 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -814.814627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.814627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.814627 (E_RNA) where: Base-Base interactions energy: -566.401 where: short stacking energy: -232.633 Base-Backbone interact. energy: -1.150 local terms energy: -247.263944 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -759.948930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.948930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.948930 (E_RNA) where: Base-Base interactions energy: -544.294 where: short stacking energy: -234.595 Base-Backbone interact. energy: -0.660 local terms energy: -214.994365 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -29.710 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: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -785.554836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.554836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.554836 (E_RNA) where: Base-Base interactions energy: -558.586 where: short stacking energy: -235.238 Base-Backbone interact. energy: 0.501 local terms energy: -227.469990 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -719.299806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.299806 (E_RNA) where: Base-Base interactions energy: -508.649 where: short stacking energy: -210.468 Base-Backbone interact. energy: -0.565 local terms energy: -210.084977 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -708.971733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.971733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.971733 (E_RNA) where: Base-Base interactions energy: -484.620 where: short stacking energy: -197.738 Base-Backbone interact. energy: -1.174 local terms energy: -223.177618 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -33.667 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: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -570.385770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.385770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385770 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.094 local terms energy: -197.817367 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -29.752 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -492.425867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.425867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.425867 (E_RNA) where: Base-Base interactions energy: -334.597 where: short stacking energy: -144.275 Base-Backbone interact. energy: -1.722 local terms energy: -156.106923 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -34.298 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: 465 Temperature: 1.350000 Total energy: -194.836477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.836477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.836477 (E_RNA) where: Base-Base interactions energy: -65.641 where: short stacking energy: -57.908 Base-Backbone interact. energy: 3.324 local terms energy: -132.519219 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: 6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -837.008974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.008974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.008974 (E_RNA) where: Base-Base interactions energy: -593.465 where: short stacking energy: -242.067 Base-Backbone interact. energy: 0.562 local terms energy: -244.105477 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -68.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -812.006994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.006994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.006994 (E_RNA) where: Base-Base interactions energy: -558.529 where: short stacking energy: -234.744 Base-Backbone interact. energy: -0.891 local terms energy: -252.587806 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -848.185889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.185889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.185889 (E_RNA) where: Base-Base interactions energy: -600.094 where: short stacking energy: -240.144 Base-Backbone interact. energy: 0.869 local terms energy: -248.960387 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -67.775 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -758.545543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.545543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.545543 (E_RNA) where: Base-Base interactions energy: -531.626 where: short stacking energy: -227.273 Base-Backbone interact. energy: 1.151 local terms energy: -228.071047 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -63.514 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -723.926997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.926997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.926997 (E_RNA) where: Base-Base interactions energy: -479.522 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.516 local terms energy: -243.889726 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -41.932 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -757.984244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.984244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.984244 (E_RNA) where: Base-Base interactions energy: -526.379 where: short stacking energy: -220.607 Base-Backbone interact. energy: 3.645 local terms energy: -235.250214 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -37.388 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -712.683204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.683204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.683204 (E_RNA) where: Base-Base interactions energy: -503.022 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.464 local terms energy: -209.196932 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -560.561760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561760 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.349 local terms energy: -199.824355 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -32.116 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -445.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.800113 (E_RNA) where: Base-Base interactions energy: -287.823 where: short stacking energy: -139.280 Base-Backbone interact. energy: -1.628 local terms energy: -156.349098 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -209.435856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.435856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.435856 (E_RNA) where: Base-Base interactions energy: -80.733 where: short stacking energy: -71.478 Base-Backbone interact. energy: -1.248 local terms energy: -127.454815 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: 7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -827.627627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.627627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.627627 (E_RNA) where: Base-Base interactions energy: -580.416 where: short stacking energy: -236.528 Base-Backbone interact. energy: -3.804 local terms energy: -243.407741 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -841.737467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.737467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.737467 (E_RNA) where: Base-Base interactions energy: -596.438 where: short stacking energy: -239.442 Base-Backbone interact. energy: -2.074 local terms energy: -243.226317 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -819.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.702406 (E_RNA) where: Base-Base interactions energy: -579.072 where: short stacking energy: -253.584 Base-Backbone interact. energy: -0.976 local terms energy: -239.654509 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -770.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.424851 (E_RNA) where: Base-Base interactions energy: -534.940 where: short stacking energy: -225.738 Base-Backbone interact. energy: -0.208 local terms energy: -235.277100 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -721.239883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.239883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.239883 (E_RNA) where: Base-Base interactions energy: -498.723 where: short stacking energy: -222.107 Base-Backbone interact. energy: -0.337 local terms energy: -222.180551 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -751.532047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.532047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.532047 (E_RNA) where: Base-Base interactions energy: -533.727 where: short stacking energy: -221.526 Base-Backbone interact. energy: 4.582 local terms energy: -222.386780 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -31.092 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -685.877672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.877672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.877672 (E_RNA) where: Base-Base interactions energy: -480.709 where: short stacking energy: -209.067 Base-Backbone interact. energy: -1.739 local terms energy: -203.429575 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -552.164133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.164133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.164133 (E_RNA) where: Base-Base interactions energy: -354.205 where: short stacking energy: -167.287 Base-Backbone interact. energy: 1.624 local terms energy: -199.582984 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -400.686724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.686724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.686724 (E_RNA) where: Base-Base interactions energy: -246.902 where: short stacking energy: -108.950 Base-Backbone interact. energy: -0.654 local terms energy: -153.130457 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -221.541910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.541910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.541910 (E_RNA) where: Base-Base interactions energy: -69.180 where: short stacking energy: -69.282 Base-Backbone interact. energy: 1.746 local terms energy: -154.108619 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: 5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -852.928713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.928713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.928713 (E_RNA) where: Base-Base interactions energy: -598.788 where: short stacking energy: -251.691 Base-Backbone interact. energy: -0.362 local terms energy: -253.779117 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -71.527 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -804.824737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.824737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.824737 (E_RNA) where: Base-Base interactions energy: -570.894 where: short stacking energy: -228.227 Base-Backbone interact. energy: -0.636 local terms energy: -233.294249 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -56.717 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -777.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.057926 (E_RNA) where: Base-Base interactions energy: -529.605 where: short stacking energy: -242.303 Base-Backbone interact. energy: -0.082 local terms energy: -247.371260 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -792.198098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.198098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.198098 (E_RNA) where: Base-Base interactions energy: -561.337 where: short stacking energy: -240.511 Base-Backbone interact. energy: -0.994 local terms energy: -229.866981 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -751.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.748383 (E_RNA) where: Base-Base interactions energy: -530.862 where: short stacking energy: -216.322 Base-Backbone interact. energy: -1.118 local terms energy: -219.768751 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -59.498 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -719.082007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.082007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.082007 (E_RNA) where: Base-Base interactions energy: -492.614 where: short stacking energy: -215.456 Base-Backbone interact. energy: -0.787 local terms energy: -225.680952 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -664.392164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.392164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.392164 (E_RNA) where: Base-Base interactions energy: -460.676 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.130 local terms energy: -203.586168 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -46.666 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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -553.261150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.261150 (E_RNA) where: Base-Base interactions energy: -349.165 where: short stacking energy: -176.665 Base-Backbone interact. energy: 1.516 local terms energy: -205.612172 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -353.370182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.370182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.370182 (E_RNA) where: Base-Base interactions energy: -214.387 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.480 local terms energy: -138.502478 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -201.277243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.277243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.277243 (E_RNA) where: Base-Base interactions energy: -81.680 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.846 local terms energy: -118.751093 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: 8.883 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -851.077799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.077799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.077799 (E_RNA) where: Base-Base interactions energy: -599.732 where: short stacking energy: -259.247 Base-Backbone interact. energy: -0.840 local terms energy: -250.506612 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -827.614371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.614371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.614371 (E_RNA) where: Base-Base interactions energy: -581.263 where: short stacking energy: -238.117 Base-Backbone interact. energy: 1.233 local terms energy: -247.584381 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -71.976 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: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -787.490486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.490486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.490486 (E_RNA) where: Base-Base interactions energy: -543.538 where: short stacking energy: -237.492 Base-Backbone interact. energy: -0.694 local terms energy: -243.258323 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -68.475 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -774.204634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.204634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.204634 (E_RNA) where: Base-Base interactions energy: -549.118 where: short stacking energy: -225.966 Base-Backbone interact. energy: 0.401 local terms energy: -225.488490 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -68.539 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: 469 Temperature: 1.100000 Total energy: -778.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.748702 (E_RNA) where: Base-Base interactions energy: -543.499 where: short stacking energy: -236.471 Base-Backbone interact. energy: -0.517 local terms energy: -234.732023 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -715.848465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.848465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.848465 (E_RNA) where: Base-Base interactions energy: -491.149 where: short stacking energy: -214.343 Base-Backbone interact. energy: -0.158 local terms energy: -224.541239 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -673.735417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.735417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.735417 (E_RNA) where: Base-Base interactions energy: -463.652 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.293 local terms energy: -209.790488 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -579.218266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218266 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -154.385 Base-Backbone interact. energy: 1.778 local terms energy: -189.535880 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -43.315 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -351.275148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.275148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.275148 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.393 local terms energy: -157.711511 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -11.292 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -236.193119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.193119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.193119 (E_RNA) where: Base-Base interactions energy: -97.791 where: short stacking energy: -82.224 Base-Backbone interact. energy: 0.154 local terms energy: -138.555796 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -853.632880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.632880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.632880 (E_RNA) where: Base-Base interactions energy: -586.346 where: short stacking energy: -246.137 Base-Backbone interact. energy: -2.299 local terms energy: -264.987693 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -71.118 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -821.410859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.410859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.410859 (E_RNA) where: Base-Base interactions energy: -578.541 where: short stacking energy: -234.170 Base-Backbone interact. energy: -0.831 local terms energy: -242.039292 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -771.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.542540 (E_RNA) where: Base-Base interactions energy: -540.699 where: short stacking energy: -232.071 Base-Backbone interact. energy: -1.610 local terms energy: -229.233705 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -787.154781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.154781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.154781 (E_RNA) where: Base-Base interactions energy: -565.226 where: short stacking energy: -227.505 Base-Backbone interact. energy: -0.894 local terms energy: -221.034930 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -64.280 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: 470 Temperature: 1.100000 Total energy: -783.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.187311 (E_RNA) where: Base-Base interactions energy: -552.777 where: short stacking energy: -233.002 Base-Backbone interact. energy: -0.250 local terms energy: -230.159780 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -73.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -700.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.686961 (E_RNA) where: Base-Base interactions energy: -491.083 where: short stacking energy: -218.051 Base-Backbone interact. energy: -1.738 local terms energy: -207.866395 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -646.260332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.260332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.260332 (E_RNA) where: Base-Base interactions energy: -455.691 where: short stacking energy: -183.864 Base-Backbone interact. energy: 0.537 local terms energy: -191.106730 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -600.472130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.472130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472130 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -172.985 Base-Backbone interact. energy: 1.485 local terms energy: -192.538992 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -43.923 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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -320.881579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881579 (E_RNA) where: Base-Base interactions energy: -189.235 where: short stacking energy: -97.660 Base-Backbone interact. energy: -1.025 local terms energy: -130.621053 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -209.471626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.471626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.471626 (E_RNA) where: Base-Base interactions energy: -86.636 where: short stacking energy: -80.002 Base-Backbone interact. energy: -1.130 local terms energy: -121.705812 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -846.163874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.163874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.163874 (E_RNA) where: Base-Base interactions energy: -588.508 where: short stacking energy: -248.087 Base-Backbone interact. energy: -0.765 local terms energy: -256.890883 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -822.229366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.229366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.229366 (E_RNA) where: Base-Base interactions energy: -579.985 where: short stacking energy: -237.224 Base-Backbone interact. energy: -0.838 local terms energy: -241.406503 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -69.242 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -780.197568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.197568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.197568 (E_RNA) where: Base-Base interactions energy: -536.994 where: short stacking energy: -239.941 Base-Backbone interact. energy: -1.237 local terms energy: -241.967355 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -65.505 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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -779.562700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.562700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.562700 (E_RNA) where: Base-Base interactions energy: -540.134 where: short stacking energy: -220.708 Base-Backbone interact. energy: -1.626 local terms energy: -237.803082 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -777.845776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.845776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.845776 (E_RNA) where: Base-Base interactions energy: -543.124 where: short stacking energy: -226.421 Base-Backbone interact. energy: -0.266 local terms energy: -234.455990 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -659.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.719344 (E_RNA) where: Base-Base interactions energy: -461.488 where: short stacking energy: -198.586 Base-Backbone interact. energy: 0.602 local terms energy: -198.833392 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -697.162697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.162697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.162697 (E_RNA) where: Base-Base interactions energy: -474.192 where: short stacking energy: -196.740 Base-Backbone interact. energy: -0.371 local terms energy: -222.599541 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -52.549 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -600.870886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870886 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -169.853 Base-Backbone interact. energy: 0.886 local terms energy: -174.514325 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -390.546347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.546347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.546347 (E_RNA) where: Base-Base interactions energy: -215.375 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.464 local terms energy: -174.707728 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -16.642 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -198.923474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.923474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.923474 (E_RNA) where: Base-Base interactions energy: -66.040 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.493 local terms energy: -132.390972 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -864.375421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.375421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.375421 (E_RNA) where: Base-Base interactions energy: -597.734 where: short stacking energy: -240.792 Base-Backbone interact. energy: -0.399 local terms energy: -266.241774 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -73.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -823.271417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.271417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.271417 (E_RNA) where: Base-Base interactions energy: -574.283 where: short stacking energy: -240.254 Base-Backbone interact. energy: -1.019 local terms energy: -247.969586 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -805.667252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.667252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.667252 (E_RNA) where: Base-Base interactions energy: -574.520 where: short stacking energy: -242.855 Base-Backbone interact. energy: 1.111 local terms energy: -232.257718 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -767.666287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.666287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.666287 (E_RNA) where: Base-Base interactions energy: -525.382 where: short stacking energy: -225.755 Base-Backbone interact. energy: -0.964 local terms energy: -241.320468 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -63.890 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: 472 Temperature: 1.100000 Total energy: -761.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.483894 (E_RNA) where: Base-Base interactions energy: -534.612 where: short stacking energy: -225.293 Base-Backbone interact. energy: -0.146 local terms energy: -226.726568 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -64.497 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -666.263415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.263415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.263415 (E_RNA) where: Base-Base interactions energy: -462.654 where: short stacking energy: -196.050 Base-Backbone interact. energy: -0.267 local terms energy: -203.341995 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -686.334661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.334661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.334661 (E_RNA) where: Base-Base interactions energy: -476.466 where: short stacking energy: -202.344 Base-Backbone interact. energy: -0.145 local terms energy: -209.724098 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -53.803 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -683.019358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.019358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.019358 (E_RNA) where: Base-Base interactions energy: -479.148 where: short stacking energy: -200.215 Base-Backbone interact. energy: -1.245 local terms energy: -202.626524 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -41.200 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: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -434.148561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.148561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.148561 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.924 local terms energy: -180.532538 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -32.333 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -208.413396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.413396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.413396 (E_RNA) where: Base-Base interactions energy: -72.902 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.069 local terms energy: -135.441995 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: 9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -854.803215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.803215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.803215 (E_RNA) where: Base-Base interactions energy: -593.301 where: short stacking energy: -244.011 Base-Backbone interact. energy: -1.562 local terms energy: -259.940027 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -820.846515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.846515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.846515 (E_RNA) where: Base-Base interactions energy: -577.381 where: short stacking energy: -234.923 Base-Backbone interact. energy: -1.213 local terms energy: -242.253049 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -788.641705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.641705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.641705 (E_RNA) where: Base-Base interactions energy: -551.830 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.294 local terms energy: -236.517247 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -60.018 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -770.998521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.998521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998521 (E_RNA) where: Base-Base interactions energy: -524.923 where: short stacking energy: -226.313 Base-Backbone interact. energy: -1.139 local terms energy: -244.935740 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -753.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.745849 (E_RNA) where: Base-Base interactions energy: -525.808 where: short stacking energy: -220.937 Base-Backbone interact. energy: -0.299 local terms energy: -227.639176 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -729.668282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.668282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.668282 (E_RNA) where: Base-Base interactions energy: -516.376 where: short stacking energy: -209.246 Base-Backbone interact. energy: -2.768 local terms energy: -210.524170 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -676.318764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.318764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.318764 (E_RNA) where: Base-Base interactions energy: -471.926 where: short stacking energy: -199.138 Base-Backbone interact. energy: 1.863 local terms energy: -206.255675 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -53.723 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -672.022738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.022738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.022738 (E_RNA) where: Base-Base interactions energy: -464.622 where: short stacking energy: -197.236 Base-Backbone interact. energy: -1.774 local terms energy: -205.626915 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -363.796596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.796596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.796596 (E_RNA) where: Base-Base interactions energy: -210.939 where: short stacking energy: -114.810 Base-Backbone interact. energy: -1.100 local terms energy: -151.757683 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -202.120256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.120256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.120256 (E_RNA) where: Base-Base interactions energy: -66.550 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.790 local terms energy: -134.780346 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -17.455 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -860.552350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.552350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.552350 (E_RNA) where: Base-Base interactions energy: -601.471 where: short stacking energy: -238.430 Base-Backbone interact. energy: -2.780 local terms energy: -256.301576 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -74.188 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -813.736241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.736241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.736241 (E_RNA) where: Base-Base interactions energy: -575.132 where: short stacking energy: -237.011 Base-Backbone interact. energy: -0.147 local terms energy: -238.457138 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -789.818250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.818250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.818250 (E_RNA) where: Base-Base interactions energy: -552.694 where: short stacking energy: -242.899 Base-Backbone interact. energy: -0.490 local terms energy: -236.633353 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -62.310 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: 474 Temperature: 1.050000 Total energy: -787.192168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.192168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.192168 (E_RNA) where: Base-Base interactions energy: -539.784 where: short stacking energy: -246.558 Base-Backbone interact. energy: -1.099 local terms energy: -246.308978 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -69.132 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -747.630259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.630259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.630259 (E_RNA) where: Base-Base interactions energy: -523.147 where: short stacking energy: -218.729 Base-Backbone interact. energy: -0.148 local terms energy: -224.334994 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -732.198980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.198980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.198980 (E_RNA) where: Base-Base interactions energy: -510.125 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.294 local terms energy: -221.779209 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -668.703380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.703380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.703380 (E_RNA) where: Base-Base interactions energy: -462.385 where: short stacking energy: -188.731 Base-Backbone interact. energy: -0.087 local terms energy: -206.231769 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -665.397228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.397228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.397228 (E_RNA) where: Base-Base interactions energy: -465.011 where: short stacking energy: -208.984 Base-Backbone interact. energy: -0.246 local terms energy: -200.140805 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -55.403 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -332.245042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.245042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.245042 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -96.883 Base-Backbone interact. energy: 2.839 local terms energy: -153.151561 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -29.163 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -203.316059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.316059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.316059 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -61.893 Base-Backbone interact. energy: 1.338 local terms energy: -134.454611 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: 7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -860.407723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.407723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.407723 (E_RNA) where: Base-Base interactions energy: -605.995 where: short stacking energy: -243.778 Base-Backbone interact. energy: -1.939 local terms energy: -252.473584 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -69.733 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -833.193319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.193319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.193319 (E_RNA) where: Base-Base interactions energy: -590.410 where: short stacking energy: -236.355 Base-Backbone interact. energy: 4.781 local terms energy: -247.564594 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -774.129800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.129800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.129800 (E_RNA) where: Base-Base interactions energy: -521.971 where: short stacking energy: -234.974 Base-Backbone interact. energy: -0.480 local terms energy: -251.678695 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -67.060 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -776.817772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.817772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.817772 (E_RNA) where: Base-Base interactions energy: -537.357 where: short stacking energy: -227.861 Base-Backbone interact. energy: 0.760 local terms energy: -240.220174 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -63.884 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -757.045419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.045419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.045419 (E_RNA) where: Base-Base interactions energy: -527.349 where: short stacking energy: -215.576 Base-Backbone interact. energy: -0.976 local terms energy: -228.719873 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -34.860 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -739.111891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.111891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.111891 (E_RNA) where: Base-Base interactions energy: -526.511 where: short stacking energy: -202.369 Base-Backbone interact. energy: -0.849 local terms energy: -211.752283 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -54.117 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -716.956267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.956267 (E_RNA) where: Base-Base interactions energy: -498.073 where: short stacking energy: -229.172 Base-Backbone interact. energy: 0.002 local terms energy: -218.885573 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -66.070 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -670.242799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.242799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.242799 (E_RNA) where: Base-Base interactions energy: -461.861 where: short stacking energy: -199.416 Base-Backbone interact. energy: 1.410 local terms energy: -209.792162 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -379.892470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.892470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.892470 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.081 local terms energy: -160.983721 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -215.986624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.986624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.986624 (E_RNA) where: Base-Base interactions energy: -64.473 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.731 local terms energy: -150.782775 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -855.281958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.281958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.281958 (E_RNA) where: Base-Base interactions energy: -597.334 where: short stacking energy: -242.125 Base-Backbone interact. energy: -1.767 local terms energy: -256.180898 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -812.811642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.811642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.811642 (E_RNA) where: Base-Base interactions energy: -551.157 where: short stacking energy: -234.909 Base-Backbone interact. energy: -0.108 local terms energy: -261.546758 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -75.403 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: 476 Temperature: 1.000000 Total energy: -783.963969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.963969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.963969 (E_RNA) where: Base-Base interactions energy: -551.736 where: short stacking energy: -236.886 Base-Backbone interact. energy: -1.082 local terms energy: -231.146427 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -60.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -761.826138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.826138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.826138 (E_RNA) where: Base-Base interactions energy: -536.347 where: short stacking energy: -231.470 Base-Backbone interact. energy: 0.703 local terms energy: -226.181986 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -786.193298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.193298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.193298 (E_RNA) where: Base-Base interactions energy: -546.784 where: short stacking energy: -230.611 Base-Backbone interact. energy: -0.094 local terms energy: -239.314900 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -750.449837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.449837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.449837 (E_RNA) where: Base-Base interactions energy: -532.022 where: short stacking energy: -208.772 Base-Backbone interact. energy: 0.466 local terms energy: -218.893996 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -674.528936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.528936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.528936 (E_RNA) where: Base-Base interactions energy: -464.916 where: short stacking energy: -199.565 Base-Backbone interact. energy: -1.460 local terms energy: -208.152960 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -55.272 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -626.266787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.266787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.266787 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -185.231 Base-Backbone interact. energy: 0.761 local terms energy: -188.245483 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -42.547 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -414.560119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.560119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.560119 (E_RNA) where: Base-Base interactions energy: -232.855 where: short stacking energy: -109.002 Base-Backbone interact. energy: -1.448 local terms energy: -180.256762 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -21.669 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -215.028999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.028999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028999 (E_RNA) where: Base-Base interactions energy: -76.563 where: short stacking energy: -71.858 Base-Backbone interact. energy: -1.005 local terms energy: -137.461410 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: 6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -854.961811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.961811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.961811 (E_RNA) where: Base-Base interactions energy: -600.220 where: short stacking energy: -244.803 Base-Backbone interact. energy: -1.735 local terms energy: -253.006619 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -69.330 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -800.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.677672 (E_RNA) where: Base-Base interactions energy: -550.546 where: short stacking energy: -241.584 Base-Backbone interact. energy: -0.494 local terms energy: -249.637690 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -36.319 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: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -804.614635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.614635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.614635 (E_RNA) where: Base-Base interactions energy: -563.364 where: short stacking energy: -226.436 Base-Backbone interact. energy: 1.372 local terms energy: -242.623154 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -787.079823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.079823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.079823 (E_RNA) where: Base-Base interactions energy: -565.760 where: short stacking energy: -221.209 Base-Backbone interact. energy: 1.758 local terms energy: -223.077865 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -760.900663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.900663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.900663 (E_RNA) where: Base-Base interactions energy: -526.191 where: short stacking energy: -222.836 Base-Backbone interact. energy: -1.003 local terms energy: -233.705909 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -61.866 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: 477 Temperature: 1.150000 Total energy: -759.686611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.686611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.686611 (E_RNA) where: Base-Base interactions energy: -534.329 where: short stacking energy: -217.653 Base-Backbone interact. energy: -0.467 local terms energy: -224.891032 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -61.351 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -659.864960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.864960 (E_RNA) where: Base-Base interactions energy: -456.989 where: short stacking energy: -203.032 Base-Backbone interact. energy: -2.298 local terms energy: -200.577815 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -655.290230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.290230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.290230 (E_RNA) where: Base-Base interactions energy: -460.986 where: short stacking energy: -181.651 Base-Backbone interact. energy: -0.690 local terms energy: -193.613920 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -394.166036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.166036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.166036 (E_RNA) where: Base-Base interactions energy: -238.352 where: short stacking energy: -114.952 Base-Backbone interact. energy: 0.103 local terms energy: -155.917162 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -213.896159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.896159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.896159 (E_RNA) where: Base-Base interactions energy: -75.933 where: short stacking energy: -70.876 Base-Backbone interact. energy: -0.604 local terms energy: -137.359173 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -854.432242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.432242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.432242 (E_RNA) where: Base-Base interactions energy: -593.836 where: short stacking energy: -246.021 Base-Backbone interact. energy: -0.992 local terms energy: -259.604410 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -804.006965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.006965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.006965 (E_RNA) where: Base-Base interactions energy: -559.275 where: short stacking energy: -251.203 Base-Backbone interact. energy: -0.564 local terms energy: -244.168627 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -67.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -821.588622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.588622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.588622 (E_RNA) where: Base-Base interactions energy: -574.589 where: short stacking energy: -245.620 Base-Backbone interact. energy: 3.198 local terms energy: -250.197891 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -72.703 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: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -777.239349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.239349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.239349 (E_RNA) where: Base-Base interactions energy: -557.349 where: short stacking energy: -234.651 Base-Backbone interact. energy: -0.561 local terms energy: -219.330079 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -64.539 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -748.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.439001 (E_RNA) where: Base-Base interactions energy: -526.353 where: short stacking energy: -217.896 Base-Backbone interact. energy: -1.226 local terms energy: -220.859374 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -753.212433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.212433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.212433 (E_RNA) where: Base-Base interactions energy: -521.032 where: short stacking energy: -221.944 Base-Backbone interact. energy: -0.293 local terms energy: -231.887578 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -691.269316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.269316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.269316 (E_RNA) where: Base-Base interactions energy: -466.802 where: short stacking energy: -208.146 Base-Backbone interact. energy: -0.330 local terms energy: -224.137763 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -67.897 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -657.046185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.046185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.046185 (E_RNA) where: Base-Base interactions energy: -450.215 where: short stacking energy: -183.061 Base-Backbone interact. energy: 0.325 local terms energy: -207.156157 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -399.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.270063 (E_RNA) where: Base-Base interactions energy: -234.590 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.387 local terms energy: -164.293044 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -18.068 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -203.716438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.716438 (E_RNA) where: Base-Base interactions energy: -70.957 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.339 local terms energy: -132.419982 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: 9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -846.226979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.226979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.226979 (E_RNA) where: Base-Base interactions energy: -590.362 where: short stacking energy: -239.349 Base-Backbone interact. energy: 3.837 local terms energy: -259.701335 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -70.522 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -843.350256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.350256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.350256 (E_RNA) where: Base-Base interactions energy: -595.115 where: short stacking energy: -235.275 Base-Backbone interact. energy: -0.871 local terms energy: -247.363355 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -794.544826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.544826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.544826 (E_RNA) where: Base-Base interactions energy: -566.865 where: short stacking energy: -254.436 Base-Backbone interact. energy: -0.401 local terms energy: -227.278516 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -42.336 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -773.941363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.941363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.941363 (E_RNA) where: Base-Base interactions energy: -551.239 where: short stacking energy: -224.016 Base-Backbone interact. energy: -0.288 local terms energy: -222.414973 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -64.396 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -754.524550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.524550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.524550 (E_RNA) where: Base-Base interactions energy: -523.273 where: short stacking energy: -222.158 Base-Backbone interact. energy: -0.371 local terms energy: -230.880310 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -66.013 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: 479 Temperature: 1.150000 Total energy: -752.870579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.870579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.870579 (E_RNA) where: Base-Base interactions energy: -535.570 where: short stacking energy: -210.250 Base-Backbone interact. energy: -1.069 local terms energy: -216.231309 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -663.802956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.802956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.802956 (E_RNA) where: Base-Base interactions energy: -462.193 where: short stacking energy: -202.230 Base-Backbone interact. energy: 0.217 local terms energy: -201.826185 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -55.112 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: 479 Temperature: 1.250000 Total energy: -658.087610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.087610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.087610 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -182.839 Base-Backbone interact. energy: 0.105 local terms energy: -205.255285 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -43.272 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -382.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.112048 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -118.943 Base-Backbone interact. energy: 0.748 local terms energy: -156.385273 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -207.282309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.282309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.282309 (E_RNA) where: Base-Base interactions energy: -68.924 where: short stacking energy: -67.095 Base-Backbone interact. energy: -1.153 local terms energy: -137.205880 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -0.573 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: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -843.144920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.144920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.144920 (E_RNA) where: Base-Base interactions energy: -600.267 where: short stacking energy: -237.434 Base-Backbone interact. energy: -1.097 local terms energy: -241.780879 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -829.102286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.102286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.102286 (E_RNA) where: Base-Base interactions energy: -574.897 where: short stacking energy: -231.327 Base-Backbone interact. energy: -1.045 local terms energy: -253.160987 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -41.117 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -815.095091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.095091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.095091 (E_RNA) where: Base-Base interactions energy: -558.257 where: short stacking energy: -223.608 Base-Backbone interact. energy: -0.399 local terms energy: -256.439493 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -71.067 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -781.240693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.240693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.240693 (E_RNA) where: Base-Base interactions energy: -537.343 where: short stacking energy: -228.038 Base-Backbone interact. energy: -1.434 local terms energy: -242.463861 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -65.124 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: 480 Temperature: 1.100000 Total energy: -790.581558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.581558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.581558 (E_RNA) where: Base-Base interactions energy: -557.753 where: short stacking energy: -243.485 Base-Backbone interact. energy: -0.472 local terms energy: -232.356404 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -72.253 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: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -729.838741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.838741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.838741 (E_RNA) where: Base-Base interactions energy: -515.293 where: short stacking energy: -230.944 Base-Backbone interact. energy: -0.260 local terms energy: -214.286339 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -64.001 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -691.295008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.295008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.295008 (E_RNA) where: Base-Base interactions energy: -485.925 where: short stacking energy: -213.516 Base-Backbone interact. energy: -1.968 local terms energy: -203.402414 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -673.375188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.375188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.375188 (E_RNA) where: Base-Base interactions energy: -468.018 where: short stacking energy: -204.870 Base-Backbone interact. energy: -0.424 local terms energy: -204.933062 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -390.139704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.139704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.139704 (E_RNA) where: Base-Base interactions energy: -228.492 where: short stacking energy: -110.810 Base-Backbone interact. energy: 0.699 local terms energy: -162.347265 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -213.415475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.415475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.415475 (E_RNA) where: Base-Base interactions energy: -74.005 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.977 local terms energy: -138.433281 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -860.077039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.077039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.077039 (E_RNA) where: Base-Base interactions energy: -603.502 where: short stacking energy: -245.118 Base-Backbone interact. energy: 0.899 local terms energy: -257.474241 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -74.325 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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -828.867642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.867642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.867642 (E_RNA) where: Base-Base interactions energy: -587.030 where: short stacking energy: -248.977 Base-Backbone interact. energy: 2.037 local terms energy: -243.874144 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -805.215058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.215058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.215058 (E_RNA) where: Base-Base interactions energy: -567.471 where: short stacking energy: -224.347 Base-Backbone interact. energy: -2.380 local terms energy: -235.363389 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -62.838 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -801.848566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.848566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.848566 (E_RNA) where: Base-Base interactions energy: -563.050 where: short stacking energy: -241.617 Base-Backbone interact. energy: -0.093 local terms energy: -238.705911 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -729.241955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.241955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.241955 (E_RNA) where: Base-Base interactions energy: -499.048 where: short stacking energy: -197.180 Base-Backbone interact. energy: -0.643 local terms energy: -229.551395 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -54.140 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: 481 Temperature: 1.150000 Total energy: -723.973538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.973538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.973538 (E_RNA) where: Base-Base interactions energy: -502.744 where: short stacking energy: -207.795 Base-Backbone interact. energy: -0.221 local terms energy: -221.008244 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -37.302 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: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -718.790935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.790935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.790935 (E_RNA) where: Base-Base interactions energy: -501.799 where: short stacking energy: -189.926 Base-Backbone interact. energy: 0.211 local terms energy: -217.203089 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -685.979955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.979955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.979955 (E_RNA) where: Base-Base interactions energy: -477.137 where: short stacking energy: -209.335 Base-Backbone interact. energy: -0.269 local terms energy: -208.574442 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -404.485297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.485297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.485297 (E_RNA) where: Base-Base interactions energy: -235.471 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.473 local terms energy: -168.541088 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -200.020629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.020629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.020629 (E_RNA) where: Base-Base interactions energy: -82.410 where: short stacking energy: -61.394 Base-Backbone interact. energy: -1.700 local terms energy: -115.910699 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: 8.287 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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -842.884444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.884444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.884444 (E_RNA) where: Base-Base interactions energy: -585.275 where: short stacking energy: -252.278 Base-Backbone interact. energy: -0.368 local terms energy: -257.241432 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -72.644 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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -842.722367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.722367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.722367 (E_RNA) where: Base-Base interactions energy: -591.738 where: short stacking energy: -238.305 Base-Backbone interact. energy: 0.608 local terms energy: -251.592257 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -810.938065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.938065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.938065 (E_RNA) where: Base-Base interactions energy: -570.341 where: short stacking energy: -245.432 Base-Backbone interact. energy: 3.053 local terms energy: -243.650409 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -69.559 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -805.526358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.526358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.526358 (E_RNA) where: Base-Base interactions energy: -548.597 where: short stacking energy: -239.464 Base-Backbone interact. energy: -0.505 local terms energy: -256.423688 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -748.199637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.199637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.199637 (E_RNA) where: Base-Base interactions energy: -523.277 where: short stacking energy: -222.877 Base-Backbone interact. energy: -0.774 local terms energy: -224.148046 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -60.186 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -722.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.548717 (E_RNA) where: Base-Base interactions energy: -504.359 where: short stacking energy: -192.173 Base-Backbone interact. energy: -0.546 local terms energy: -217.643549 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -685.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.643100 (E_RNA) where: Base-Base interactions energy: -464.391 where: short stacking energy: -207.448 Base-Backbone interact. energy: -1.118 local terms energy: -220.134662 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -60.737 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -667.904138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.904138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.904138 (E_RNA) where: Base-Base interactions energy: -474.029 where: short stacking energy: -195.055 Base-Backbone interact. energy: 0.942 local terms energy: -194.816821 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -382.198319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.198319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.198319 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.881 local terms energy: -160.257104 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -196.641850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.641850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.641850 (E_RNA) where: Base-Base interactions energy: -67.056 where: short stacking energy: -59.270 Base-Backbone interact. energy: 2.812 local terms energy: -132.398319 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: 2.485 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: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -823.220082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.220082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.220082 (E_RNA) where: Base-Base interactions energy: -575.467 where: short stacking energy: -240.514 Base-Backbone interact. energy: -1.088 local terms energy: -246.664828 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -67.583 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -835.565807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.565807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.565807 (E_RNA) where: Base-Base interactions energy: -589.765 where: short stacking energy: -239.100 Base-Backbone interact. energy: -0.765 local terms energy: -245.035716 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -810.939387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.939387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.939387 (E_RNA) where: Base-Base interactions energy: -563.228 where: short stacking energy: -226.669 Base-Backbone interact. energy: -0.731 local terms energy: -246.979930 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -799.531038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.531038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.531038 (E_RNA) where: Base-Base interactions energy: -566.372 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.502 local terms energy: -232.657763 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -770.315792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.315792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.315792 (E_RNA) where: Base-Base interactions energy: -533.781 where: short stacking energy: -216.811 Base-Backbone interact. energy: -0.565 local terms energy: -235.969771 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -720.468236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.468236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.468236 (E_RNA) where: Base-Base interactions energy: -504.270 where: short stacking energy: -227.374 Base-Backbone interact. energy: 3.788 local terms energy: -219.986733 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -60.968 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -727.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.093354 (E_RNA) where: Base-Base interactions energy: -525.045 where: short stacking energy: -205.666 Base-Backbone interact. energy: 1.685 local terms energy: -203.733832 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -51.494 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -689.018263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.018263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.018263 (E_RNA) where: Base-Base interactions energy: -490.904 where: short stacking energy: -194.741 Base-Backbone interact. energy: -0.148 local terms energy: -197.966293 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -21.669 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -383.793862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.793862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.793862 (E_RNA) where: Base-Base interactions energy: -224.394 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.641 local terms energy: -158.758671 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -22.929 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -200.895964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.895964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.895964 (E_RNA) where: Base-Base interactions energy: -78.647 where: short stacking energy: -61.626 Base-Backbone interact. energy: -0.559 local terms energy: -121.690288 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -860.551777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.551777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.551777 (E_RNA) where: Base-Base interactions energy: -603.643 where: short stacking energy: -249.450 Base-Backbone interact. energy: -0.635 local terms energy: -256.273062 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -76.371 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -828.071944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.071944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.071944 (E_RNA) where: Base-Base interactions energy: -585.563 where: short stacking energy: -236.276 Base-Backbone interact. energy: -0.504 local terms energy: -242.004920 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -812.546633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.546633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.546633 (E_RNA) where: Base-Base interactions energy: -569.730 where: short stacking energy: -245.322 Base-Backbone interact. energy: -0.047 local terms energy: -242.768900 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -783.887484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.887484 (E_RNA) where: Base-Base interactions energy: -545.875 where: short stacking energy: -223.245 Base-Backbone interact. energy: 1.564 local terms energy: -239.576590 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -32.941 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -758.227529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.227529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.227529 (E_RNA) where: Base-Base interactions energy: -526.480 where: short stacking energy: -247.655 Base-Backbone interact. energy: -1.867 local terms energy: -229.880388 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -745.222330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.222330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.222330 (E_RNA) where: Base-Base interactions energy: -514.652 where: short stacking energy: -225.161 Base-Backbone interact. energy: -0.527 local terms energy: -230.043347 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -27.567 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -750.665181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.665181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.665181 (E_RNA) where: Base-Base interactions energy: -525.348 where: short stacking energy: -219.762 Base-Backbone interact. energy: -2.430 local terms energy: -222.887673 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -642.618780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.618780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.618780 (E_RNA) where: Base-Base interactions energy: -450.815 where: short stacking energy: -191.522 Base-Backbone interact. energy: -0.101 local terms energy: -191.702797 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -373.614644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.614644 (E_RNA) where: Base-Base interactions energy: -208.279 where: short stacking energy: -106.546 Base-Backbone interact. energy: -1.237 local terms energy: -164.098695 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -13.766 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -198.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.232799 (E_RNA) where: Base-Base interactions energy: -74.244 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.239 local terms energy: -123.749767 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -846.877115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.877115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.877115 (E_RNA) where: Base-Base interactions energy: -590.625 where: short stacking energy: -247.114 Base-Backbone interact. energy: -0.825 local terms energy: -255.427567 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -73.152 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -842.634517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.634517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.634517 (E_RNA) where: Base-Base interactions energy: -578.033 where: short stacking energy: -261.345 Base-Backbone interact. energy: -0.327 local terms energy: -264.274191 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -76.713 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -804.284993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.284993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.284993 (E_RNA) where: Base-Base interactions energy: -573.436 where: short stacking energy: -243.308 Base-Backbone interact. energy: 0.492 local terms energy: -231.341135 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -24.945 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: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -818.601417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.601417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.601417 (E_RNA) where: Base-Base interactions energy: -572.398 where: short stacking energy: -242.463 Base-Backbone interact. energy: 0.549 local terms energy: -246.751677 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -745.587017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.587017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.587017 (E_RNA) where: Base-Base interactions energy: -513.996 where: short stacking energy: -210.807 Base-Backbone interact. energy: -1.079 local terms energy: -230.512163 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -747.737458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.737458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.737458 (E_RNA) where: Base-Base interactions energy: -525.858 where: short stacking energy: -210.127 Base-Backbone interact. energy: -1.679 local terms energy: -220.200896 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -683.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.055475 (E_RNA) where: Base-Base interactions energy: -464.451 where: short stacking energy: -197.654 Base-Backbone interact. energy: 0.009 local terms energy: -218.612853 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -640.423136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.423136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.423136 (E_RNA) where: Base-Base interactions energy: -455.044 where: short stacking energy: -181.660 Base-Backbone interact. energy: -0.720 local terms energy: -184.659369 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -26.310 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -350.798704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.798704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.798704 (E_RNA) where: Base-Base interactions energy: -200.613 where: short stacking energy: -105.017 Base-Backbone interact. energy: 0.884 local terms energy: -151.070122 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -9.523 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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -200.955421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.955421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.955421 (E_RNA) where: Base-Base interactions energy: -70.722 where: short stacking energy: -51.325 Base-Backbone interact. energy: -1.469 local terms energy: -128.763745 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: 2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -874.474335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.474335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.474335 (E_RNA) where: Base-Base interactions energy: -617.692 where: short stacking energy: -254.282 Base-Backbone interact. energy: -1.976 local terms energy: -254.806488 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -75.734 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -845.399431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.399431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.399431 (E_RNA) where: Base-Base interactions energy: -591.415 where: short stacking energy: -247.653 Base-Backbone interact. energy: -0.271 local terms energy: -253.713439 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -822.970464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.970464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.970464 (E_RNA) where: Base-Base interactions energy: -579.828 where: short stacking energy: -239.753 Base-Backbone interact. energy: -0.555 local terms energy: -242.587518 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -71.486 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -784.939481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.939481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.939481 (E_RNA) where: Base-Base interactions energy: -552.652 where: short stacking energy: -230.027 Base-Backbone interact. energy: -1.131 local terms energy: -231.157036 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -748.400682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.400682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.400682 (E_RNA) where: Base-Base interactions energy: -517.286 where: short stacking energy: -215.717 Base-Backbone interact. energy: 0.131 local terms energy: -231.245299 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -63.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -748.846451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.846451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.846451 (E_RNA) where: Base-Base interactions energy: -522.297 where: short stacking energy: -217.751 Base-Backbone interact. energy: -0.591 local terms energy: -225.958988 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -58.648 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -703.182015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.182015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.182015 (E_RNA) where: Base-Base interactions energy: -499.050 where: short stacking energy: -201.619 Base-Backbone interact. energy: 3.117 local terms energy: -207.249127 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -44.935 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: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -665.897688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.897688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.897688 (E_RNA) where: Base-Base interactions energy: -474.404 where: short stacking energy: -192.696 Base-Backbone interact. energy: -1.315 local terms energy: -190.178052 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -54.219 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -347.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.593025 (E_RNA) where: Base-Base interactions energy: -212.370 where: short stacking energy: -122.777 Base-Backbone interact. energy: 2.270 local terms energy: -137.493034 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -220.530304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.530304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.530304 (E_RNA) where: Base-Base interactions energy: -90.531 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.079 local terms energy: -129.920431 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -874.392326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.392326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.392326 (E_RNA) where: Base-Base interactions energy: -603.251 where: short stacking energy: -255.816 Base-Backbone interact. energy: -0.544 local terms energy: -270.597787 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -843.152167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.152167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.152167 (E_RNA) where: Base-Base interactions energy: -588.698 where: short stacking energy: -255.080 Base-Backbone interact. energy: -0.424 local terms energy: -254.029706 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -76.550 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -821.886922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.886922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.886922 (E_RNA) where: Base-Base interactions energy: -584.102 where: short stacking energy: -251.729 Base-Backbone interact. energy: -1.502 local terms energy: -236.282931 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -794.193328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.193328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.193328 (E_RNA) where: Base-Base interactions energy: -558.328 where: short stacking energy: -231.013 Base-Backbone interact. energy: 0.994 local terms energy: -236.859290 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -31.051 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -733.951822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.951822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.951822 (E_RNA) where: Base-Base interactions energy: -500.100 where: short stacking energy: -214.172 Base-Backbone interact. energy: -0.758 local terms energy: -233.093506 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -63.458 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: 487 Temperature: 1.150000 Total energy: -720.923503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.923503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.923503 (E_RNA) where: Base-Base interactions energy: -519.825 where: short stacking energy: -219.629 Base-Backbone interact. energy: 4.281 local terms energy: -205.379767 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -57.907 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -691.971864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.971864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.971864 (E_RNA) where: Base-Base interactions energy: -482.301 where: short stacking energy: -198.069 Base-Backbone interact. energy: 0.509 local terms energy: -210.180009 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -696.252795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.252795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.252795 (E_RNA) where: Base-Base interactions energy: -466.854 where: short stacking energy: -208.381 Base-Backbone interact. energy: -0.800 local terms energy: -228.599082 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -60.931 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -348.353237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.353237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.353237 (E_RNA) where: Base-Base interactions energy: -190.518 where: short stacking energy: -100.905 Base-Backbone interact. energy: 0.257 local terms energy: -158.093199 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -16.493 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -253.759168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.759168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.759168 (E_RNA) where: Base-Base interactions energy: -147.558 where: short stacking energy: -102.924 Base-Backbone interact. energy: 0.043 local terms energy: -106.244183 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -867.663624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.663624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.663624 (E_RNA) where: Base-Base interactions energy: -597.972 where: short stacking energy: -259.948 Base-Backbone interact. energy: -0.059 local terms energy: -269.632898 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -857.592317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.592317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.592317 (E_RNA) where: Base-Base interactions energy: -604.147 where: short stacking energy: -249.250 Base-Backbone interact. energy: -0.809 local terms energy: -252.636287 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -807.796709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.796709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.796709 (E_RNA) where: Base-Base interactions energy: -555.741 where: short stacking energy: -226.103 Base-Backbone interact. energy: 0.261 local terms energy: -252.316539 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -70.996 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: 488 Temperature: 1.050000 Total energy: -791.530654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.530654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.530654 (E_RNA) where: Base-Base interactions energy: -560.401 where: short stacking energy: -232.424 Base-Backbone interact. energy: -1.204 local terms energy: -229.926258 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -66.226 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -737.529901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.529901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.529901 (E_RNA) where: Base-Base interactions energy: -497.705 where: short stacking energy: -213.217 Base-Backbone interact. energy: -1.720 local terms energy: -238.104146 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -709.850575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.850575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.850575 (E_RNA) where: Base-Base interactions energy: -491.822 where: short stacking energy: -210.135 Base-Backbone interact. energy: -0.047 local terms energy: -217.981198 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -62.133 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: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -707.306006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.306006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.306006 (E_RNA) where: Base-Base interactions energy: -501.063 where: short stacking energy: -197.516 Base-Backbone interact. energy: -0.912 local terms energy: -205.330799 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -53.352 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: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -675.148043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.148043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.148043 (E_RNA) where: Base-Base interactions energy: -468.452 where: short stacking energy: -189.246 Base-Backbone interact. energy: -0.045 local terms energy: -206.651434 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -369.460141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.460141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.460141 (E_RNA) where: Base-Base interactions energy: -201.288 where: short stacking energy: -120.478 Base-Backbone interact. energy: -1.446 local terms energy: -166.726362 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -209.917720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.917720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.917720 (E_RNA) where: Base-Base interactions energy: -73.339 where: short stacking energy: -64.658 Base-Backbone interact. energy: 4.061 local terms energy: -140.639918 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -858.720167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.720167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.720167 (E_RNA) where: Base-Base interactions energy: -592.278 where: short stacking energy: -258.168 Base-Backbone interact. energy: -0.282 local terms energy: -266.160261 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -73.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -826.460425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.460425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.460425 (E_RNA) where: Base-Base interactions energy: -576.745 where: short stacking energy: -239.298 Base-Backbone interact. energy: -1.357 local terms energy: -248.358471 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -842.683631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.683631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.683631 (E_RNA) where: Base-Base interactions energy: -601.704 where: short stacking energy: -238.727 Base-Backbone interact. energy: -1.293 local terms energy: -239.686325 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -72.349 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: 489 Temperature: 1.050000 Total energy: -807.876408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.876408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.876408 (E_RNA) where: Base-Base interactions energy: -563.038 where: short stacking energy: -243.478 Base-Backbone interact. energy: -0.832 local terms energy: -244.007245 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -75.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -742.925645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.925645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.925645 (E_RNA) where: Base-Base interactions energy: -523.669 where: short stacking energy: -215.161 Base-Backbone interact. energy: -1.386 local terms energy: -217.870482 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -704.201096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.201096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.201096 (E_RNA) where: Base-Base interactions energy: -470.942 where: short stacking energy: -195.510 Base-Backbone interact. energy: -0.451 local terms energy: -232.808225 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -702.559447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.559447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.559447 (E_RNA) where: Base-Base interactions energy: -497.036 where: short stacking energy: -201.468 Base-Backbone interact. energy: 0.341 local terms energy: -205.864550 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -35.060 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -629.724523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.724523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.724523 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -182.816 Base-Backbone interact. energy: -0.813 local terms energy: -189.774805 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -338.531572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.531572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.531572 (E_RNA) where: Base-Base interactions energy: -177.872 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.419 local terms energy: -160.241160 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -18.061 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -210.182911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.182911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.182911 (E_RNA) where: Base-Base interactions energy: -94.142 where: short stacking energy: -73.532 Base-Backbone interact. energy: 0.847 local terms energy: -116.888067 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -876.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.261333 (E_RNA) where: Base-Base interactions energy: -602.010 where: short stacking energy: -265.672 Base-Backbone interact. energy: -0.162 local terms energy: -274.089734 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -79.054 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -835.526758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.526758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.526758 (E_RNA) where: Base-Base interactions energy: -581.976 where: short stacking energy: -251.764 Base-Backbone interact. energy: -1.373 local terms energy: -252.178101 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -829.354329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.354329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.354329 (E_RNA) where: Base-Base interactions energy: -577.497 where: short stacking energy: -238.242 Base-Backbone interact. energy: -1.503 local terms energy: -250.354076 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -77.779 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: 490 Temperature: 1.050000 Total energy: -790.703629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.703629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.703629 (E_RNA) where: Base-Base interactions energy: -564.952 where: short stacking energy: -233.135 Base-Backbone interact. energy: -0.959 local terms energy: -224.792517 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -737.229724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.229724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.229724 (E_RNA) where: Base-Base interactions energy: -526.753 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.056 local terms energy: -210.420995 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -711.593518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.593518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.593518 (E_RNA) where: Base-Base interactions energy: -498.388 where: short stacking energy: -213.040 Base-Backbone interact. energy: -1.228 local terms energy: -211.977809 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -696.732230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.732230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.732230 (E_RNA) where: Base-Base interactions energy: -489.786 where: short stacking energy: -207.601 Base-Backbone interact. energy: 1.135 local terms energy: -208.081723 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -623.346344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.346344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.346344 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.401 local terms energy: -193.243138 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -47.659 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -342.889537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.889537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.889537 (E_RNA) where: Base-Base interactions energy: -190.432 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.848 local terms energy: -151.609143 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -14.369 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: 490 Temperature: 1.350000 Total energy: -212.314447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.314447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.314447 (E_RNA) where: Base-Base interactions energy: -76.367 where: short stacking energy: -73.485 Base-Backbone interact. energy: 1.809 local terms energy: -137.756685 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -853.128536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.128536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.128536 (E_RNA) where: Base-Base interactions energy: -585.755 where: short stacking energy: -248.453 Base-Backbone interact. energy: -0.096 local terms energy: -267.277616 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -73.627 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -851.610761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.610761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.610761 (E_RNA) where: Base-Base interactions energy: -592.884 where: short stacking energy: -242.411 Base-Backbone interact. energy: -1.077 local terms energy: -257.649480 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -817.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.475943 (E_RNA) where: Base-Base interactions energy: -575.092 where: short stacking energy: -232.314 Base-Backbone interact. energy: -0.586 local terms energy: -241.798046 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -70.537 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: 491 Temperature: 1.050000 Total energy: -792.424741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.424741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.424741 (E_RNA) where: Base-Base interactions energy: -555.114 where: short stacking energy: -235.217 Base-Backbone interact. energy: -1.420 local terms energy: -235.890954 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -744.228755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.228755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.228755 (E_RNA) where: Base-Base interactions energy: -516.918 where: short stacking energy: -212.521 Base-Backbone interact. energy: -0.414 local terms energy: -226.896266 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -716.408026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.408026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.408026 (E_RNA) where: Base-Base interactions energy: -494.520 where: short stacking energy: -211.031 Base-Backbone interact. energy: 0.992 local terms energy: -222.880752 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -684.757986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.757986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.757986 (E_RNA) where: Base-Base interactions energy: -466.136 where: short stacking energy: -185.070 Base-Backbone interact. energy: -0.496 local terms energy: -218.126511 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -35.720 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -606.426102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426102 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.409 local terms energy: -182.545307 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -362.950521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.950521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.950521 (E_RNA) where: Base-Base interactions energy: -207.766 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.183 local terms energy: -155.000956 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -15.817 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: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -208.247227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.247227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.247227 (E_RNA) where: Base-Base interactions energy: -80.228 where: short stacking energy: -68.612 Base-Backbone interact. energy: -1.930 local terms energy: -126.089123 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -850.096047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.096047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.096047 (E_RNA) where: Base-Base interactions energy: -600.505 where: short stacking energy: -242.389 Base-Backbone interact. energy: -0.010 local terms energy: -249.580765 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -67.351 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -844.850027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.850027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.850027 (E_RNA) where: Base-Base interactions energy: -590.896 where: short stacking energy: -251.267 Base-Backbone interact. energy: 0.417 local terms energy: -254.371252 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -74.993 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: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -812.052228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.052228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.052228 (E_RNA) where: Base-Base interactions energy: -568.894 where: short stacking energy: -229.887 Base-Backbone interact. energy: -0.897 local terms energy: -242.261279 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -779.384805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.384805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.384805 (E_RNA) where: Base-Base interactions energy: -551.051 where: short stacking energy: -227.647 Base-Backbone interact. energy: -0.496 local terms energy: -227.837371 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -37.759 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -743.886695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.886695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.886695 (E_RNA) where: Base-Base interactions energy: -532.356 where: short stacking energy: -225.970 Base-Backbone interact. energy: -0.842 local terms energy: -210.688880 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -59.028 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -731.582843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.582843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.582843 (E_RNA) where: Base-Base interactions energy: -503.472 where: short stacking energy: -209.161 Base-Backbone interact. energy: 0.037 local terms energy: -228.146958 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -690.721840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.721840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.721840 (E_RNA) where: Base-Base interactions energy: -492.140 where: short stacking energy: -200.743 Base-Backbone interact. energy: -0.633 local terms energy: -197.949035 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.752 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -610.682584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.682584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682584 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -182.706 Base-Backbone interact. energy: -1.074 local terms energy: -185.050055 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -47.517 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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -352.157079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.157079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.157079 (E_RNA) where: Base-Base interactions energy: -206.208 where: short stacking energy: -81.313 Base-Backbone interact. energy: 2.207 local terms energy: -148.155443 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -6.693 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -212.698307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.698307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.698307 (E_RNA) where: Base-Base interactions energy: -73.806 where: short stacking energy: -72.320 Base-Backbone interact. energy: 0.560 local terms energy: -139.452140 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -866.899389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.899389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.899389 (E_RNA) where: Base-Base interactions energy: -605.991 where: short stacking energy: -257.663 Base-Backbone interact. energy: -0.768 local terms energy: -260.140574 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -838.986709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.986709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.986709 (E_RNA) where: Base-Base interactions energy: -585.255 where: short stacking energy: -251.462 Base-Backbone interact. energy: -0.139 local terms energy: -253.593214 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -824.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.714847 (E_RNA) where: Base-Base interactions energy: -578.746 where: short stacking energy: -237.099 Base-Backbone interact. energy: 3.104 local terms energy: -249.072740 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -797.469872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.469872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.469872 (E_RNA) where: Base-Base interactions energy: -556.415 where: short stacking energy: -224.703 Base-Backbone interact. energy: -0.346 local terms energy: -240.709112 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -32.979 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -761.603621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.603621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.603621 (E_RNA) where: Base-Base interactions energy: -529.185 where: short stacking energy: -242.961 Base-Backbone interact. energy: -0.442 local terms energy: -231.976207 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -728.553974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.553974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.553974 (E_RNA) where: Base-Base interactions energy: -519.522 where: short stacking energy: -221.774 Base-Backbone interact. energy: 1.164 local terms energy: -210.195597 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -63.822 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: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -699.176139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.176139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.176139 (E_RNA) where: Base-Base interactions energy: -488.555 where: short stacking energy: -202.581 Base-Backbone interact. energy: -0.329 local terms energy: -210.291331 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -58.681 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: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -556.102591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102591 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -157.023 Base-Backbone interact. energy: 2.126 local terms energy: -190.776261 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -39.420 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -344.506063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.506063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.506063 (E_RNA) where: Base-Base interactions energy: -170.538 where: short stacking energy: -84.437 Base-Backbone interact. energy: 0.363 local terms energy: -174.331171 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -270.900066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.900066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.900066 (E_RNA) where: Base-Base interactions energy: -140.029 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.613 local terms energy: -130.257773 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -862.669213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.669213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.669213 (E_RNA) where: Base-Base interactions energy: -595.693 where: short stacking energy: -256.158 Base-Backbone interact. energy: -0.623 local terms energy: -266.352832 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -81.666 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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -854.930627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.930627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.930627 (E_RNA) where: Base-Base interactions energy: -603.725 where: short stacking energy: -245.065 Base-Backbone interact. energy: -0.798 local terms energy: -250.407375 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -79.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -819.847455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.847455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.847455 (E_RNA) where: Base-Base interactions energy: -577.397 where: short stacking energy: -245.834 Base-Backbone interact. energy: -0.029 local terms energy: -242.421153 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -69.200 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -783.826300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.826300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.826300 (E_RNA) where: Base-Base interactions energy: -556.735 where: short stacking energy: -235.430 Base-Backbone interact. energy: -1.250 local terms energy: -225.840939 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -722.953411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.953411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.953411 (E_RNA) where: Base-Base interactions energy: -502.553 where: short stacking energy: -205.265 Base-Backbone interact. energy: -0.248 local terms energy: -220.151980 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -52.297 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: 494 Temperature: 1.150000 Total energy: -735.992168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.992168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.992168 (E_RNA) where: Base-Base interactions energy: -512.303 where: short stacking energy: -212.971 Base-Backbone interact. energy: 1.268 local terms energy: -224.957018 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -63.834 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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -686.692990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.692990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.692990 (E_RNA) where: Base-Base interactions energy: -489.447 where: short stacking energy: -214.152 Base-Backbone interact. energy: -1.072 local terms energy: -196.173931 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -61.910 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: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -539.324968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.324968 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.761 local terms energy: -176.978901 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -331.434384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.434384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.434384 (E_RNA) where: Base-Base interactions energy: -178.016 where: short stacking energy: -91.541 Base-Backbone interact. energy: -1.435 local terms energy: -151.983606 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -264.181267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.181267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.181267 (E_RNA) where: Base-Base interactions energy: -124.604 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.852 local terms energy: -138.725212 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -855.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.298394 (E_RNA) where: Base-Base interactions energy: -590.571 where: short stacking energy: -252.633 Base-Backbone interact. energy: -0.401 local terms energy: -264.326328 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -75.191 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: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -855.451769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.451769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.451769 (E_RNA) where: Base-Base interactions energy: -598.221 where: short stacking energy: -241.740 Base-Backbone interact. energy: -1.114 local terms energy: -256.117153 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -77.514 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: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -805.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.274837 (E_RNA) where: Base-Base interactions energy: -563.594 where: short stacking energy: -229.375 Base-Backbone interact. energy: -0.499 local terms energy: -241.181632 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -70.044 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -834.396321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.396321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.396321 (E_RNA) where: Base-Base interactions energy: -592.288 where: short stacking energy: -252.767 Base-Backbone interact. energy: -0.447 local terms energy: -241.661432 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -741.672038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.672038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.672038 (E_RNA) where: Base-Base interactions energy: -527.223 where: short stacking energy: -221.590 Base-Backbone interact. energy: 0.513 local terms energy: -214.961774 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -57.233 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: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -738.443464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.443464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.443464 (E_RNA) where: Base-Base interactions energy: -521.345 where: short stacking energy: -226.245 Base-Backbone interact. energy: -1.247 local terms energy: -215.850544 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -709.675709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.675709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.675709 (E_RNA) where: Base-Base interactions energy: -486.944 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.119 local terms energy: -222.612335 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -606.765908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765908 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -169.717 Base-Backbone interact. energy: 0.497 local terms energy: -191.936257 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -359.176371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176371 (E_RNA) where: Base-Base interactions energy: -213.859 where: short stacking energy: -106.458 Base-Backbone interact. energy: 0.122 local terms energy: -145.439654 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -260.239326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.239326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.239326 (E_RNA) where: Base-Base interactions energy: -117.679 where: short stacking energy: -77.466 Base-Backbone interact. energy: 0.407 local terms energy: -142.967724 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -868.827405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.827405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.827405 (E_RNA) where: Base-Base interactions energy: -608.833 where: short stacking energy: -241.445 Base-Backbone interact. energy: -0.678 local terms energy: -259.316234 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -74.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -844.735737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.735737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.735737 (E_RNA) where: Base-Base interactions energy: -585.590 where: short stacking energy: -260.948 Base-Backbone interact. energy: -0.462 local terms energy: -258.683743 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -74.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -814.733701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.733701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.733701 (E_RNA) where: Base-Base interactions energy: -564.840 where: short stacking energy: -248.003 Base-Backbone interact. energy: 0.196 local terms energy: -250.090336 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -72.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -821.548080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.548080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.548080 (E_RNA) where: Base-Base interactions energy: -569.238 where: short stacking energy: -235.284 Base-Backbone interact. energy: -0.836 local terms energy: -251.473566 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -739.360533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.360533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.360533 (E_RNA) where: Base-Base interactions energy: -512.565 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.706 local terms energy: -226.088808 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -50.146 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -719.598212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.598212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.598212 (E_RNA) where: Base-Base interactions energy: -498.683 where: short stacking energy: -215.633 Base-Backbone interact. energy: -0.471 local terms energy: -220.444091 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -684.750404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.750404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.750404 (E_RNA) where: Base-Base interactions energy: -470.105 where: short stacking energy: -205.396 Base-Backbone interact. energy: -0.108 local terms energy: -214.537784 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -58.129 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -586.988733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988733 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.410 local terms energy: -171.495646 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -264.675637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.675637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.675637 (E_RNA) where: Base-Base interactions energy: -120.860 where: short stacking energy: -86.935 Base-Backbone interact. energy: -0.950 local terms energy: -142.865926 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -5.483 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: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -320.651770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.651770 (E_RNA) where: Base-Base interactions energy: -168.928 where: short stacking energy: -102.690 Base-Backbone interact. energy: -1.403 local terms energy: -150.321293 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -880.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.446746 (E_RNA) where: Base-Base interactions energy: -613.127 where: short stacking energy: -262.716 Base-Backbone interact. energy: -1.119 local terms energy: -266.200135 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -849.856222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.856222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.856222 (E_RNA) where: Base-Base interactions energy: -597.637 where: short stacking energy: -262.015 Base-Backbone interact. energy: 0.308 local terms energy: -252.527308 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -75.715 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: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -821.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.576585 (E_RNA) where: Base-Base interactions energy: -575.396 where: short stacking energy: -242.062 Base-Backbone interact. energy: 0.625 local terms energy: -246.804754 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -828.459887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.459887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.459887 (E_RNA) where: Base-Base interactions energy: -590.801 where: short stacking energy: -246.788 Base-Backbone interact. energy: -0.007 local terms energy: -237.651890 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -740.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.795821 (E_RNA) where: Base-Base interactions energy: -521.166 where: short stacking energy: -203.709 Base-Backbone interact. energy: -1.466 local terms energy: -218.163781 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -729.159941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.159941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.159941 (E_RNA) where: Base-Base interactions energy: -496.558 where: short stacking energy: -224.622 Base-Backbone interact. energy: -0.019 local terms energy: -232.582237 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -58.157 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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -692.273728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.273728 (E_RNA) where: Base-Base interactions energy: -480.236 where: short stacking energy: -203.736 Base-Backbone interact. energy: -0.139 local terms energy: -211.898154 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -589.228230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228230 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -169.363 Base-Backbone interact. energy: 0.799 local terms energy: -180.351916 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -27.386 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -258.407616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.407616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.407616 (E_RNA) where: Base-Base interactions energy: -114.223 where: short stacking energy: -80.636 Base-Backbone interact. energy: -1.219 local terms energy: -142.965201 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -285.683688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.683688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.683688 (E_RNA) where: Base-Base interactions energy: -138.671 where: short stacking energy: -71.172 Base-Backbone interact. energy: -1.553 local terms energy: -145.459175 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -5.955 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: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -881.687021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.687021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.687021 (E_RNA) where: Base-Base interactions energy: -610.731 where: short stacking energy: -259.368 Base-Backbone interact. energy: 0.039 local terms energy: -270.994353 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -859.554197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.554197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.554197 (E_RNA) where: Base-Base interactions energy: -592.373 where: short stacking energy: -258.050 Base-Backbone interact. energy: -0.158 local terms energy: -267.023266 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -81.751 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -846.463999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.463999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.463999 (E_RNA) where: Base-Base interactions energy: -590.020 where: short stacking energy: -256.398 Base-Backbone interact. energy: -0.966 local terms energy: -255.477985 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -73.267 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -804.862926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.862926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.862926 (E_RNA) where: Base-Base interactions energy: -565.900 where: short stacking energy: -241.576 Base-Backbone interact. energy: 0.254 local terms energy: -239.216378 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -732.901540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.901540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.901540 (E_RNA) where: Base-Base interactions energy: -505.204 where: short stacking energy: -223.004 Base-Backbone interact. energy: -0.239 local terms energy: -227.458577 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -67.538 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -733.627307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.627307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.627307 (E_RNA) where: Base-Base interactions energy: -496.560 where: short stacking energy: -221.118 Base-Backbone interact. energy: -0.333 local terms energy: -236.734780 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -668.236401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.236401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.236401 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -195.399 Base-Backbone interact. energy: -1.104 local terms energy: -225.921157 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -594.083122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.083122 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -166.596 Base-Backbone interact. energy: 0.230 local terms energy: -203.575227 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -277.074891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.074891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.074891 (E_RNA) where: Base-Base interactions energy: -124.623 where: short stacking energy: -72.037 Base-Backbone interact. energy: -1.990 local terms energy: -150.462348 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -315.523049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.523049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.523049 (E_RNA) where: Base-Base interactions energy: -179.587 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.518 local terms energy: -135.417743 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -1.627 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: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -866.609629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.609629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.609629 (E_RNA) where: Base-Base interactions energy: -612.184 where: short stacking energy: -246.839 Base-Backbone interact. energy: -0.690 local terms energy: -253.735903 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -836.200573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.200573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.200573 (E_RNA) where: Base-Base interactions energy: -593.022 where: short stacking energy: -255.473 Base-Backbone interact. energy: -0.205 local terms energy: -242.973943 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -70.810 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: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -836.261568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.261568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.261568 (E_RNA) where: Base-Base interactions energy: -591.722 where: short stacking energy: -253.736 Base-Backbone interact. energy: -1.120 local terms energy: -243.420247 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -75.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -798.261990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.261990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.261990 (E_RNA) where: Base-Base interactions energy: -563.294 where: short stacking energy: -219.582 Base-Backbone interact. energy: 1.009 local terms energy: -235.976630 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -69.055 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: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -720.631811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.631811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.631811 (E_RNA) where: Base-Base interactions energy: -507.955 where: short stacking energy: -209.816 Base-Backbone interact. energy: -0.440 local terms energy: -212.236664 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -63.883 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -712.013592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.013592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.013592 (E_RNA) where: Base-Base interactions energy: -488.154 where: short stacking energy: -210.153 Base-Backbone interact. energy: -1.016 local terms energy: -222.842903 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -693.481036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.481036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.481036 (E_RNA) where: Base-Base interactions energy: -480.419 where: short stacking energy: -198.578 Base-Backbone interact. energy: -0.312 local terms energy: -212.750321 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -54.137 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: 499 Temperature: 1.250000 Total energy: -563.514597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514597 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -164.271 Base-Backbone interact. energy: -1.488 local terms energy: -181.855323 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -271.874015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.874015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.874015 (E_RNA) where: Base-Base interactions energy: -125.177 where: short stacking energy: -69.683 Base-Backbone interact. energy: -0.122 local terms energy: -146.574942 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -321.234452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.234452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234452 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.498 local terms energy: -124.885905 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -861.985903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.985903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.985903 (E_RNA) where: Base-Base interactions energy: -612.804 where: short stacking energy: -252.256 Base-Backbone interact. energy: -1.109 local terms energy: -248.073372 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -843.454894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.454894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.454894 (E_RNA) where: Base-Base interactions energy: -601.781 where: short stacking energy: -243.568 Base-Backbone interact. energy: -2.138 local terms energy: -239.536040 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -71.009 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: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -810.099169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.099169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.099169 (E_RNA) where: Base-Base interactions energy: -568.801 where: short stacking energy: -238.630 Base-Backbone interact. energy: 4.816 local terms energy: -246.113620 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -68.629 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: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -822.505251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.505251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.505251 (E_RNA) where: Base-Base interactions energy: -581.810 where: short stacking energy: -251.505 Base-Backbone interact. energy: -0.157 local terms energy: -240.538002 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -72.002 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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -744.429914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.429914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.429914 (E_RNA) where: Base-Base interactions energy: -505.731 where: short stacking energy: -218.862 Base-Backbone interact. energy: -1.004 local terms energy: -237.694842 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -65.807 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -732.213617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.213617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.213617 (E_RNA) where: Base-Base interactions energy: -514.209 where: short stacking energy: -209.816 Base-Backbone interact. energy: -1.137 local terms energy: -216.867403 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -648.295235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.295235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.295235 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -181.745 Base-Backbone interact. energy: -1.465 local terms energy: -201.239025 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -43.296 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: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -588.880233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880233 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.517 local terms energy: -190.640322 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -307.758209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.758209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.758209 (E_RNA) where: Base-Base interactions energy: -149.192 where: short stacking energy: -83.680 Base-Backbone interact. energy: 3.622 local terms energy: -162.188080 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -233.363044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.363044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.363044 (E_RNA) where: Base-Base interactions energy: -101.063 where: short stacking energy: -66.766 Base-Backbone interact. energy: 5.221 local terms energy: -137.520873 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -871.537581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.537581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.537581 (E_RNA) where: Base-Base interactions energy: -611.334 where: short stacking energy: -259.391 Base-Backbone interact. energy: -0.676 local terms energy: -259.528077 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -855.375891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.375891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.375891 (E_RNA) where: Base-Base interactions energy: -601.677 where: short stacking energy: -240.848 Base-Backbone interact. energy: -1.084 local terms energy: -252.615622 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -70.331 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: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -806.363903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.363903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.363903 (E_RNA) where: Base-Base interactions energy: -560.233 where: short stacking energy: -240.886 Base-Backbone interact. energy: -0.545 local terms energy: -245.585657 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -837.694328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.694328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.694328 (E_RNA) where: Base-Base interactions energy: -595.389 where: short stacking energy: -249.301 Base-Backbone interact. energy: 0.116 local terms energy: -242.421855 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -68.867 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -746.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.233095 (E_RNA) where: Base-Base interactions energy: -508.664 where: short stacking energy: -215.438 Base-Backbone interact. energy: -0.805 local terms energy: -236.764588 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -725.220476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.220476 (E_RNA) where: Base-Base interactions energy: -493.424 where: short stacking energy: -210.330 Base-Backbone interact. energy: -0.772 local terms energy: -231.024481 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -683.541193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.541193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.541193 (E_RNA) where: Base-Base interactions energy: -487.518 where: short stacking energy: -197.360 Base-Backbone interact. energy: -0.583 local terms energy: -195.440087 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -55.022 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: 501 Temperature: 1.250000 Total energy: -628.830295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.830295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.830295 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -185.534 Base-Backbone interact. energy: -0.882 local terms energy: -189.582547 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -27.496 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -350.889546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.889546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.889546 (E_RNA) where: Base-Base interactions energy: -200.152 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.448 local terms energy: -150.290192 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -209.483592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.483592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.483592 (E_RNA) where: Base-Base interactions energy: -79.319 where: short stacking energy: -74.945 Base-Backbone interact. energy: 2.055 local terms energy: -132.218914 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 38903827 moves confirmed later: 43584617 all moves confirmed: 82488444 percent of confirmed moves: 10.311056 current total energy: -817.036154 recalc. total energy: -817.036154 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 69246376 moves confirmed later: 82446515 all moves confirmed: 151692891 percent of confirmed moves: 18.961611 current total energy: -799.624406 recalc. total energy: -799.624406 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 41266202 moves confirmed later: 46113952 all moves confirmed: 87380154 percent of confirmed moves: 10.922519 current total energy: -796.559862 recalc. total energy: -796.559862 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 34103419 moves confirmed later: 37137097 all moves confirmed: 71240516 percent of confirmed moves: 8.905064 current total energy: -711.626205 recalc. total energy: -711.626205 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 36456441 moves confirmed later: 40170144 all moves confirmed: 76626585 percent of confirmed moves: 9.578323 current total energy: -713.954760 recalc. total energy: -713.954760 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 49848012 moves confirmed later: 57575055 all moves confirmed: 107423067 percent of confirmed moves: 13.427883 current total energy: -639.621949 recalc. total energy: -639.621949 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 43778994 moves confirmed later: 49309899 all moves confirmed: 93088893 percent of confirmed moves: 11.636112 current total energy: -578.330445 recalc. total energy: -578.330445 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 39820351 moves confirmed later: 44808227 all moves confirmed: 84628578 percent of confirmed moves: 10.578572 current total energy: -562.503661 recalc. total energy: -562.503661 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 66317925 moves confirmed later: 78889504 all moves confirmed: 145207429 percent of confirmed moves: 18.150929 current total energy: -254.975907 recalc. total energy: -254.975907 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 68917800 moves confirmed later: 81906469 all moves confirmed: 150824269 percent of confirmed moves: 18.853034 current total energy: -126.280394 recalc. total energy: -126.280394 out arg RESULTS//1/9c2k-md-23522021_01 Time of doing 8000000 iterations: 11525.030 seconds